Cas no 936563-96-1 (Ibrutinib)

Ibrutinib is a targeted kinase inhibitor that has demonstrated efficacy in treating certain B-cell malignancies by irreversibly inhibiting Bruton's tyrosine kinase (BTK). Its selective mechanism of action and oral bioavailability make it an attractive option for patients with mantle cell lymphoma, Waldenstr?m macroglobulinemia, or chronic lymphocytic leukemia.
Ibrutinib structure
Ibrutinib structure
Product Name:Ibrutinib
CAS No:936563-96-1
MF:C25H24N6O2
MW:440.497064590454
MDL:MFCD20261150
CID:820153
PubChem ID:24821094
Update Time:2025-09-09

Ibrutinib Chemical and Physical Properties

Names and Identifiers

    • PCI-32765
    • Ibrutinib (PCI-32765)
    • (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo-[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
    • 2-?Propen-?1-?one, 1-?[(3R)?-?3-?[4-?amino-?3-?(4-?phenoxyphenyl)?-?1H-?pyrazolo[3,?4-?d]?pyrimidin-?1-?yl]?-?1-?piperidinyl]?-
    • Ibrutinib
    • Ibrutinib (PCI-32765, Imbruvica?)
    • PCI32765
    • 2-?Propen-?1-?one, 1-?[(3R)?-?3-?[4-?amino-?3-?(4-?phenoxyphenyl)?-?1H-?pyrazolo[3,?4-?d]?pyrimidin-?1-?yl]?-?1-?piperidinyl]?-
    • 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one
    • Ibrutinib Racemate
    • 1-[3-[4-amino-3-(4-phenoxyphenyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinyl]-2-propen-1-one
    • (S)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
    • US8497277, 4
    • US8497277, 13
    • 1-[3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
    • 1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
    • P
    • (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
    • 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one (ACI)
    • 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
    • 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
    • CRA 032765
    • Imbruvica
    • JNJ 02
    • PCI 32765
    • PCI 32765-00
    • PCI-32765 (Ibrutinib)?
    • XYFPWWZEPKGCCK-GOSISDBHSA-N
    • EX-A066
    • IBRUTINIB [ORANGE BOOK]
    • (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one.
    • IBRUTINIB [INN]
    • SMR004701213
    • DB09053
    • NCGC00187912-01
    • NCGC00187912-02
    • CHEBI:76612
    • BDBM50357312
    • IBRUTINIB [JAN]
    • BRD-K70301465-001-02-6
    • MFCD20261150
    • 2-Propen-1-one, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-
    • MLS006010041
    • Imbruvica; PCI-32765
    • EN300-97039
    • DTXCID601323465
    • HY-10997
    • CRA-032765
    • IBRUTINIB [MI]
    • UNII-1X70OSD4VX
    • C25H24N6O2
    • NCGC00187912-18
    • Pc-32765
    • Imbruvica (TN)
    • BRD-K70301465-001-05-9
    • 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3, 4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
    • NS00072153
    • A1-01649
    • CHEMBL1873475
    • SW218096-2
    • NCGC00187912-12
    • Ibrutinib, Free Base
    • Ibrutinib [USAN:INN]
    • Ibrutinib (JAN/USAN)
    • NCGC00187912-03
    • 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
    • (R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-ylprop-2-en-1-one
    • 1X70OSD4VX
    • NSC-800769
    • 1-((R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
    • SCHEMBL201859
    • PCI-32765-00
    • IBRUTINIB [WHO-DD]
    • IBRUTINIB [VANDF]
    • L01XE27
    • DTXSID60893450
    • 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
    • ibrutinibum
    • J-523872
    • BI164531
    • AKOS022185476
    • Q5984881
    • EX-5960
    • AC-26942
    • HSDB 8260
    • 1-{(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1- yl}prop-2-en-1-one
    • GTPL6912
    • NCGC00187912-17
    • Z1302446275
    • D10223
    • PCI-32765 (Ibrutinib)
    • Ibrutinib- Bio-X
    • 936563-96-1
    • Ibrutinib [USAN]
    • NSC800769
    • 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1- yl)prop-2-en-1-one
    • MDL： MFCD20261150
    • Inchi： 1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
    • InChI Key： XYFPWWZEPKGCCK-GOSISDBHSA-N
    • SMILES： NC1N=CN=C2N([C@@H]3CCCN(C(=O)C=C)C3)N=C(C=12)C1C=CC(OC2C=CC=CC=2)=CC=1

Computed Properties

  • Exact Mass: 440.19600
  • Monoisotopic Mass: 440.19607403g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 5
  • Complexity: 678
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 99.2
  • XLogP3: 3.6

Experimental Properties

  • Color/Form: Solid
  • Density: 1.34
  • Melting Point: No data available
  • Boiling Point: 715.0±60.0°C at 760 mmHg
  • Flash Point: 386.2±32.9 °C
  • Refractive Index: 1.69
  • Solubility: 生物體外In Vitro:DMSO溶解度≥ 30 mg/mL(68.10 mM)H2O< 0.1 mg/mL(insoluble)*"≥" means soluble可溶, but saturation unknown溶解度未知.
  • PSA: 99.16000
  • LogP: 4.73640
  • Vapor Pressure: 0.0±2.3 mmHg at 25°C

Ibrutinib Security Information

Ibrutinib Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
P127143-1g
Ibrutinib
 936563-96-1 ≥98%
1g
 ￥194.90 2023-09-01
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
P127143-50mg
Ibrutinib
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P127143-250mg
Ibrutinib
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250mg
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SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
P127143-10mg
Ibrutinib
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10mg
 ￥29.90 2023-09-01
S e l l e c k ZHONG GUO
S2680-10mM (1mL in DMSO)
Ibrutinib
 936563-96-1 99.98%
10mM (1mL in DMSO)
 ￥876.33 2023-09-15
S e l l e c k ZHONG GUO
S2680-5mg
Ibrutinib
 936563-96-1 99.98%
5mg
 ￥712.43 2023-09-15
S e l l e c k ZHONG GUO
S2680-50mg
Ibrutinib
 936563-96-1 99.98%
50mg
 ￥3349.71 2023-09-15
S e l l e c k ZHONG GUO
S2680-200mg
Ibrutinib
 936563-96-1 99.98%
200mg
 ￥7944.3 2023-09-15
SHANG HAI YI EN HUA XUE JI SHU Co., Ltd.
R032704-10mg
Ibrutinib
 936563-96-1 98%
10mg
 ￥36 2024-05-20
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Ibrutinib Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Diisopropylethylamine Solvents: 2-Methyltetrahydrofuran ;  1 h, -11 °C → -13 °C; 10 min, -12 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ;  25 °C; 25 °C → 45 °C; 45 °C → 50 °C; 0.5 h, 50 °C
Reference
Process for making ibrutinib
, World Intellectual Property Organization, , ,

Production Method 2

Reaction Conditions
1.1 Reagents: Triphenylphosphine Solvents: Tetrahydrofuran ;  20 min, rt
1.2 Reagents: Diisopropyl azodicarboxylate ;  10 - 15 °C; 2 h, 10 - 15 °C; 15 °C → 0 °C
1.3 Reagents: Hydrochloric acid Solvents: Water ;  4 h, pH 1, 0 °C → 42 °C
1.4 Reagents: Sodium hydroxide Solvents: Water ;  pH 10, 42 °C
1.5 Reagents: Diisopropylethylamine Solvents: Tetrahydrofuran ,  Water ;  4 min, rt
1.6 30 min, < 5 °C; 5 °C → rt; 1 h, rt
Reference
Synthetic method of ibrutinib as drug for treating recurrent or refractory mantle cell lymphoma (MCL)
, China, , ,

Production Method 3

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Dichloromethane ,  Water ;  10 min, rt
1.2 Solvents: Methanol ,  Water ;  10 min, rt
Reference
Preparation of pure amorphous ibrutinib
, World Intellectual Property Organization, , ,

Production Method 4

Reaction Conditions
1.1 Reagents: Hydrogen ,  Water Catalysts: Palladium Solvents: Methanol ;  12 h, rt
1.2 Reagents: Triethylamine Solvents: Dichloromethane ;  3 h, rt
Reference
Method for preparing ibrutinib using palladium carbon
, China, , ,

Production Method 5

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Dichloromethane ;  rt → 0 °C; 30 min, 0 °C; < 10 °C; 2 h, 20 °C
Reference
Crystalline μ-modification of 1-[(3R)-3-[4-amino-3-(4-phenoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-2-propenyl-1-one, method for production thereof and pharmaceutical composition based thereon
, Russian Federation, , ,

Production Method 6

Reaction Conditions
1.1 Reagents: 1,8-Diazabicyclo[5.4.0]undec-7-ene Solvents: Acetonitrile ;  1 h, -10 °C
1.2 Solvents: Acetonitrile ;  2 h, 10 °C; 1 h, heated
Reference
Method for synthesizing high purity Ibrutinib using acyl halide compound
, China, , ,

Production Method 7

Reaction Conditions
1.1 Reagents: 2,6-Di-tert-butyl-4-methylphenol ,  Potassium carbonate Solvents: Dichloromethane ,  Water ;  20 - 30 °C; 0.5 h, 30 °C; 0.5 h, 20 - 30 °C
Reference
Process for preparing ibrutinib and its intermediates
, World Intellectual Property Organization, , ,

Production Method 8

Reaction Conditions
1.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane ;  2 h, 5 °C
1.2 Reagents: Citric acid Solvents: Water ;  pH 3 - 4
Reference
Preparation of (R)-3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine as ibrutinib intermediate
, China, , ,

Production Method 9

Reaction Conditions
1.1 Reagents: Citric acid ,  Sodium hydroxide Solvents: Acetonitrile ,  Dichloromethane ,  Water ;  30 min, rt
1.2 Reagents: Sodium bicarbonate ;  30 min, rt
Reference
Synthesis method of ibrutinib and its application as small molecule BTK inhibitor for treating mantle cell lymphoma
, China, , ,

Production Method 10

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Ethanol ;  < 10 min, 0 °C; 10 min, 0 °C
Reference
Preparation of ibrutinib intermediate compound
, China, , ,

Production Method 11

Reaction Conditions
1.1 Reagents: Sodium bicarbonate Solvents: Dichloromethane ;  30 min, 0 °C; 10 min, 0 °C
1.2 Reagents: Triethylamine Solvents: Ethanol ;  0 °C → reflux; reflux → 5 °C; 2 h, 0 - 5 °C
Reference
Preparation of ibrutinib
, China, , ,

Production Method 12

Reaction Conditions
1.1 Reagents: Sodium bicarbonate Solvents: Ethanol ,  Ethyl acetate ,  Water ;  2 h, pH 8, 0 °C
Reference
Green preparation of acrylamide drug
, China, , ,

Production Method 13

Reaction Conditions
1.1 Catalysts: 2-[(Diphenylphosphinyl)methyl]phenol Solvents: Toluene ;  rt → reflux
Reference
Preparation of ibutinib
, China, , ,

Production Method 14

Reaction Conditions
1.1 Reagents: Sodium bicarbonate Solvents: 2-Methyltetrahydrofuran ,  Water ;  rt → -5 °C; 1 h, 0 °C
Reference
Process for the preparation of ibrutinib
, China, , ,

Production Method 15

Reaction Conditions
1.1 Reagents: Potassium carbonate Solvents: Dichloromethane ;  rt → 0 °C
1.2 Solvents: Dichloromethane ;  0 °C; rt
Reference
Method for synthesizing ibrutinib using nano magnetic material supported triphenylphosphine
, China, , ,

Production Method 16

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium ,  Water Solvents: Methanol ;  12 h, rt
1.2 Reagents: Triethylamine Solvents: Dichloromethane ;  3 h, rt
1.3 Reagents: Citric acid Solvents: Water
Reference
Green preparation of ibrutinib
, China, , ,

Production Method 17

Reaction Conditions
1.1 Reagents: Sodium bicarbonate Solvents: 2-Methyltetrahydrofuran ;  rt → -5 °C; 1 h, 0 °C
Reference
Preparation of ibrutinib
, China, , ,

Production Method 18

Reaction Conditions
1.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane ;  0.5 h, cooled; 15 min, cooled
1.2 Reagents: Sodium hydroxide Solvents: Acetone ;  0.5 h, rt
Reference
Process for preparation of Ibrutinib intermediates
, China, , ,

Production Method 19

Reaction Conditions
1.1 Reagents: Sodium hydroxide ,  Diisopropylethylamine Solvents: Dichloromethane ;  -5 °C; 3 h, rt
Reference
Method for preparing and purifying ibrutinib
, China, , ,

Production Method 20

Reaction Conditions
1.1 Reagents: Potassium carbonate Solvents: Dichloromethane ;  -2 - 10 °C; -2 - 10 °C
1.2 Reagents: Water
Reference
A process for preparing ibrutinib and its intermediates
, China, , ,

Ibrutinib Raw materials

Ibrutinib Preparation Products

Ibrutinib Suppliers

Suzhou Senfeida Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:936563-96-1)Ibrutinib
Order Number:sfd2887
Stock Status:in Stock
Quantity:200kg
Purity:99.9%
Pricing Information Last Updated:Friday, 19 July 2024 14:33
Price ($):discuss personally
Tiancheng Chemical (Jiangsu) Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:936563-96-1)依魯替尼
Order Number:LE24968618;LE761
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 12:48
Price ($):discuss personally
Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:936563-96-1)Ibrutinib
Order Number:A852882
Stock Status:in Stock
Quantity:5g/10g/25g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 07:43
Price ($):150.0/282.0/526.0

Ibrutinib Spectrogram

1H NMR 300 MHz DMSO
1H NMR
13C NMR
13C NMR

Ibrutinib Related Literature

Related Categories

936563-96-1 (Ibrutinib) Related Products

Recommended suppliers
Suzhou Senfeida Chemical Co., Ltd
(CAS:936563-96-1)Ibrutinib
sfd2887
Purity:99.9%
Quantity:200kg
Price ($):Inquiry
Email
Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:936563-96-1)依魯替尼
LE24968618;LE761
Purity:99%/99%
Quantity:25KG,200KG,1000KG/25KG,200KG,1000KG
Price ($):Inquiry/Inquiry
Email