Cas no 874363-18-5 (3-(N-Acrylamidophenyl)boronic acid pinacol ester)

3-(N-Acrylamidophenyl)boronic acid pinacol ester structure
874363-18-5 structure
Product Name:3-(N-Acrylamidophenyl)boronic acid pinacol ester
CAS No:874363-18-5
MF:C15H20BNO3
MW:273.135204315186
MDL:MFCD22493996
CID:1893573
PubChem ID:74789486
Update Time:2024-10-26

3-(N-Acrylamidophenyl)boronic acid pinacol ester Chemical and Physical Properties

Names and Identifiers

    • 2-Propenamide,N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-
    • N-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acrylamide
    • 3-Acrylamidophenylboronic Acid Pinacol Ester
    • 2-(3-Acrylamidophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
    • N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acrylamide
    • AK198361
    • WKGCJEIDCOQEPG-UHFFFAOYSA-N
    • KM2513
    • FCH2889698
    • OR360628
    • 3-(N-Acrylamidophenyl)boronic acid pinacol ester
    • N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolane-2-yl)phenyl]acrylamide
    • N-[3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]PROP-2-ENAMIDE
    • N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propenamide (ACI)
    • SY248481
    • DB-091848
    • T3826
    • SCHEMBL14750326
    • AKOS025293541
    • (N-ACRYLAMIDOPHENYL)BORONIC ACID PINACOL ESTER
    • MFCD22493996
    • C76869
    • 874363-18-5
    • DS-9901
    • CS-B1259
    • 2-PROPENAMIDE, N-[3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]-
    • MDL： MFCD22493996
    • Inchi： 1S/C15H20BNO3/c1-6-13(18)17-12-9-7-8-11(10-12)16-19-14(2,3)15(4,5)20-16/h6-10H,1H2,2-5H3,(H,17,18)
    • InChI Key： WKGCJEIDCOQEPG-UHFFFAOYSA-N
    • SMILES： O=C(NC1C=C(B2OC(C)(C)C(C)(C)O2)C=CC=1)C=C

Computed Properties

  • Exact Mass: 273.15400
  • Monoisotopic Mass: 273.1536237g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 3
  • Complexity: 379
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 47.6

Experimental Properties

  • Melting Point: 158.0 to 162.0 deg-C
  • PSA: 47.56000
  • LogP: 2.18330

3-(N-Acrylamidophenyl)boronic acid pinacol ester Pricemore >>

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3-(N-Acrylamidophenyl)boronic acid pinacol ester Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Dichloromethane ;  48 h, rt
2.1 Reagents: Triethylamine Solvents: Dichloromethane ;  30 min, 0 °C
2.2 Solvents: Dichloromethane ;  2 h, 0 °C; 24 h, rt
Reference
Tuning the sugar-response of boronic acid block copolymers
Cambre, Jennifer N.; et al, Journal of Polymer Science, 2012, 50(16), 3373-3382

Production Method 2

Reaction Conditions
1.1 Reagents: Potassium acetate Catalysts: Dichloro[1,1′-bis(diphenylphosphino)ferrocene]palladium(II) dichloromethane addu… Solvents: 1,4-Dioxane ;  2.75 h, reflux
2.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane ;  40 min, rt
Reference
Discovery of Branebrutinib (BMS-986195): A Strategy for Identifying a Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton's Tyrosine Kinase (BTK)
Watterson, Scott H. ; et al, Journal of Medicinal Chemistry, 2019, 62(7), 3228-3250

Production Method 3

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Dichloromethane ;  -10 °C; 1 h, -10 °C
1.2 Reagents: Ammonium chloride Solvents: Water
Reference
Discovery of a novel class of covalent dual inhibitors targeting the protein kinases BMX and BTK
Forster, Michael; et al, International Journal of Molecular Sciences, 2020, 21(23),

Production Method 4

Reaction Conditions
1.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane ;  40 min, rt
Reference
Discovery of Branebrutinib (BMS-986195): A Strategy for Identifying a Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton's Tyrosine Kinase (BTK)
Watterson, Scott H. ; et al, Journal of Medicinal Chemistry, 2019, 62(7), 3228-3250

Production Method 5

Reaction Conditions
1.1 Reagents: Potassium acetate Catalysts: (SP-4-3)-[Dicyclohexyl[2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphin… Solvents: 1,4-Dioxane ;  overnight, rt → 90 °C
2.1 Reagents: Triethylamine Solvents: Dichloromethane ;  -10 °C; 1 h, -10 °C
2.2 Reagents: Ammonium chloride Solvents: Water
Reference
Discovery of a novel class of covalent dual inhibitors targeting the protein kinases BMX and BTK
Forster, Michael; et al, International Journal of Molecular Sciences, 2020, 21(23),

3-(N-Acrylamidophenyl)boronic acid pinacol ester Raw materials

3-(N-Acrylamidophenyl)boronic acid pinacol ester Preparation Products

3-(N-Acrylamidophenyl)boronic acid pinacol ester Related Literature

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