Cas no 92146-82-2 (tert-Butyl 3-aminobenzoate)

tert-Butyl 3-aminobenzoate structure
tert-Butyl 3-aminobenzoate structure
Product Name:tert-Butyl 3-aminobenzoate
CAS No:92146-82-2
MF:C11H15NO2
MW:193.242303133011
MDL:MFCD00729048
CID:803539
PubChem ID:2737408
Update Time:2024-10-26

tert-Butyl 3-aminobenzoate Chemical and Physical Properties

Names and Identifiers

    • tert-Butyl 3-aminobenzoate
    • Benzoic acid, 3-amino-,1,1-dimethylethyl ester
    • 1,1-Dimethylethyl 3-aminobenzoate (ACI)
    • Benzoic acid, m-amino-, tert-butyl ester (7CI)
    • 3-Aminobenzoic acid tert-butyl ester
    • CS-0130430
    • SY003973
    • 92146-82-2
    • UNII-CVE73CZ65H
    • DTXSID4049373
    • AC-7104
    • DTXCID1029332
    • Z600614512
    • SCHEMBL381125
    • Benzoic acid, 3-amino-, tert.-butyl ester
    • CAS-92146-82-2
    • TERT-BUTYL-3-AMINOBENZOATE
    • PS-4335
    • t-butyl 3-aminobenzoate
    • EN300-262030
    • 3-amino-benzoic acid tert-butyl ester
    • 3-Amino-benzoic acid t-butyl ester
    • (3-Amino-phenyl)-carboxylic acid-tert-butyl ester
    • CHEMBL3187046
    • Tox21_202904
    • NCGC00260450-01
    • 1,1-dimethylethyl 3-aminobenzoate
    • Benzoic acid, 3-amino-, 1,1-dimethylethyl ester
    • MFCD00729048
    • CHEBI:195132
    • TERT-BUTYL3-AMINOBENZOATE
    • AKOS009159044
    • DB-001862
    • tert-Butyl 3-aminobenzoate, >=97.0% (NT)
    • 3-amino benzoic acid t-butyl ester
    • CVE73CZ65H
    • AB1269
    • MDL: MFCD00729048
    • Inchi: 1S/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3
    • InChI Key: YGIRNXMYJLWFLH-UHFFFAOYSA-N
    • SMILES: O=C(C1C=C(N)C=CC=1)OC(C)(C)C

Computed Properties

  • Exact Mass: 193.11000
  • Monoisotopic Mass: 193.110278721g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 208
  • 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
  • XLogP3: 2.1
  • Topological Polar Surface Area: 52.3?2

Experimental Properties

  • Melting Point: 81 °C
  • PSA: 52.32000
  • LogP: 2.80530

tert-Butyl 3-aminobenzoate Security Information

  • Symbol: GHS07
  • Signal Word:Warning
  • Hazard Statement: H315-H319-H335
  • Warning Statement: P261-P305+P351+P338
  • Hazardous Material transportation number:NONH for all modes of transport
  • WGK Germany:3
  • Hazard Category Code: 36/37/38
  • Safety Instruction: S26; S36
  • Hazardous Material Identification: Xi
  • Storage Condition:Keep in dark place,Sealed in dry,2-8°C(BD29899)
  • Risk Phrases:R36/37/38

tert-Butyl 3-aminobenzoate Customs Data

  • HS CODE:2922499990
  • Customs Data:

    China Customs Code:

    2922499990

    Overview:

    2922499990 Other amino acids and their esters and their salts(Except those containing more than one oxygen-containing group). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods) MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, The color of ethanolamine and its salt should be reported, The package of ethanolamine and its salt shall be declared

    Regulatory conditions:

    A.Customs clearance form for Inbound Goods
    B.Customs clearance form for outbound goods

    Inspection and quarantine category:

    P.Imported animals and plants\Quarantine of animal and plant products
    Q.Outbound animals and plants\Quarantine of animal and plant products
    R.Sanitary supervision and inspection of imported food
    S.Sanitary supervision and inspection of exported food
    M.Import commodity inspection
    N.Export commodity inspection

    Summary:

    HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%

tert-Butyl 3-aminobenzoate Pricemore >>

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tert-Butyl 3-aminobenzoate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Cesium fluoride Solvents: Dimethylformamide ;  8 h, 45 °C
Reference
Carbamic acid 2-trimethylsilylethyl ester as a new ammonia equivalent for palladium-catalyzed amination of aryl halides
Mullick, Dibakar; Anjanappa, Prakash; Selvakumar, Kumaravel; Ruckmani, Kandasamy; Sivakumar, Manickam, Tetrahedron Letters, 2010, 51(46), 5984-5987

Production Method 2

Reaction Conditions
1.1 Reagents: Cesium fluoride Solvents: Dimethylformamide ;  36 h, 130 °C
Reference
2-(Trimethylsilyl)ethanesulfonyl amide as a new ammonia equivalent for palladium-catalyzed amination of aryl halides
Anjanappa, Prakash; Mullick, Dibakar; Selvakumar, Kumaravel; Sivakumar, Manickam, Tetrahedron Letters, 2008, 49(31), 4585-4587

Production Method 3

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol ;  overnight, 1 atm, rt
Reference
Selective and reversible modification of kinase cysteines with chlorofluoroacetamides
Shindo, Naoya ; Fuchida, Hirokazu; Sato, Mami; Watari, Kosuke; Shibata, Tomohiro; et al, Nature Chemical Biology, 2019, 15(3), 250-258

Production Method 4

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol ;  4 h, 60 psi, 23 °C
Reference
Selective Urokinase-Type Plasminogen Activator Inhibitors. 1-(7-Sulfonamidoisoquinolinyl)guanidines
Fish, Paul V.; Barber, Christopher G.; Brown, David G.; Butt, Richard; Collis, Michael G.; et al, Journal of Medicinal Chemistry, 2007, 50(10), 2341-2351

Production Method 5

Reaction Conditions
Reference
Preparation of 1,5-benzodiazepine derivatives as CCK-A receptor agonists
, World Intellectual Property Organization, , ,

Production Method 6

Reaction Conditions
Reference
Preparation of pyridone- and pyrimidoneacetamides and their intermediates and their pharmaceutical use as chymase inhibitors
, Japan, , ,

Production Method 7

Reaction Conditions
1.1 Reagents: Iron ,  Ammonium chloride Solvents: Ethanol ,  Water ;  2 h, 95 °C
Reference
Innovative Multipodal Ligands Derived from Troeger's Bases for the Sensitization of Lanthanide(III) Luminescence
Trupp, Leandro ; Bruttomesso, Andrea C.; Varde, Mariana; Eliseeva, Svetlana V. ; Ramirez, Javier A.; et al, Chemistry - A European Journal, 2020, 26(70), 16900-16909

Production Method 8

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol ;  rt
Reference
Rational Design of Substituted Diarylureas: A Scaffold for Binding to G-Quadruplex Motifs
Drewe, William C.; Nanjunda, Rupesh; Gunaratnam, Mekala; Beltran, Monica; Parkinson, Gary N.; et al, Journal of Medicinal Chemistry, 2008, 51(24), 7751-7767

Production Method 9

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol ;  3.5 h
Reference
Ureylene derivatives as DNA oligonucleotide ligands and their preparation, pharmaceutical compositions and use in the treatment of diseases
, World Intellectual Property Organization, , ,

Production Method 10

Reaction Conditions
1.1 Reagents: Ammonium formate Catalysts: Palladium Solvents: Ethanol ,  Water ;  2 h, 50 °C
Reference
Preparation of hydroxyethylamine derivatives for the treatment of Alzheimer's disease
, World Intellectual Property Organization, , ,

Production Method 11

Reaction Conditions
1.1 Reagents: 4-(Dimethylamino)pyridine Solvents: tert-Butanol
1.2 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol
Reference
New selenyl linker for solid-phase synthesis of dehydropeptides
Nakamura, Kazuhiko; Ohnishi, Yuki; Horikawa, Eiji; Konakahara, Takeo; Kodaka, Masato; et al, Tetrahedron Letters, 2003, 44(29), 5445-5448

Production Method 12

Reaction Conditions
1.1 Reagents: Ammonia ,  Tripotassium phosphate Catalysts: Copper ,  2633071-98-2 Solvents: Dimethyl sulfoxide ,  Water ;  48 h, 80 °C
Reference
Porous polymeric ligand promoted copper-catalyzed C-N coupling of (hetero)aryl chlorides under visible-light irradiation
Wang, Erfei; Chen, Kaixuan; Chen, Yinan; Zhang, Jiawei; Lin, Xinrong; et al, Science China: Chemistry, 2021, 64(1), 17-21

Production Method 13

Reaction Conditions
1.1 Reagents: Sodium tert-butoxide ,  Rink Amide AM Catalysts: Tris(dibenzylideneacetone)dipalladium ,  BINAP Solvents: tert-Butanol ,  1,4-Dioxane ;  18 - 20 h, 80 °C
1.2 Reagents: Trifluoroacetic acid Solvents: Dichloromethane ;  45 min, rt
Reference
Palladium-Catalyzed Amination of Aryl Halides on Solid Support
Weigand, Klaus; Pelka, Sylvie, Organic Letters, 2002, 4(26), 4689-4692

Production Method 14

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol ;  4 h, 60 psi, 23 °C
Reference
Preparation of guanidinoisoquinolines as urokinase inhibitors
, United States, , ,

Production Method 15

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol ;  4 h, 60 psi, 23 °C
Reference
Preparation of isoquinolinylguanidines as urokinase inhibitors
, World Intellectual Property Organization, , ,

Production Method 16

Reaction Conditions
Reference
Preparation of novel selenyl linkers and their use as intermediates for double bond-containing compounds
, Japan, , ,

Production Method 17

Reaction Conditions
Reference
Preparation of 1,4-benzodiazepin-2-one-1-acetamides as cholecystokinin-A receptor agonists
, World Intellectual Property Organization, , ,

Production Method 18

Reaction Conditions
Reference
Preparation of CCK or gastrin modulating 5-heterocyclyl-1,5-benzodiazepinediones
, World Intellectual Property Organization, , ,

Production Method 19

Reaction Conditions
Reference
Preparation of 1,5-benzodiazepine derivatives as cholecystokinin and/or gastrin antagonists
, World Intellectual Property Organization, , ,

tert-Butyl 3-aminobenzoate Raw materials

tert-Butyl 3-aminobenzoate Preparation Products

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