tert-Butyl 2-aminobenzoate - ≥95% , CAS No.64113-91-3

CAS: 64113-91-3 Cat. No.: T498881 Molecular Weight: 193.24 Beilstein Registry Number: 2936796 EC Number: 627-159-4 PubChem CID: 3430448

GRADE & PURITY ≥95%

Synonyms

AKOS010135391 | 1,1-dimethylethyl aminobenzoate | MFCD03095523 | 1,1-dimethylethyl 2-aminobenzoate | tert-Butyl anthranilate | Benzoic acid, 2-amino-, 1,1-dimethylethyl ester | 2-amino benzoic acid t-butyl ester | AB1268 | tert-butyl 2-azanylbenzoate | DT

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS010135391 | 1, 1-dimethylethyl aminobenzoate | MFCD03095523 | 1, 1-dimethylethyl 2-aminobenzoate | tert-Butyl anthranilate | Benzoic acid, 2-amino-, 1, 1-dimethylethyl ester | 2-amino benzoic acid t-butyl ester | AB1268 | tert-butyl 2-azanylbenzoate | DT

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504762560
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762560
• Canonical Smiles: CC(C)(C)OC(=O)C1=CC=CC=C1N
• IUPAC Name: tert-butyl 2-aminobenzoate
• InChIKey: HDXMPGOKFMBDHJ-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,12H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)C1=CC=CC=C1N
• WGK Germany: 3
• PubChem CID: 3430448
• Molecular Weight: 193.24
• Beilstein: 2936796

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Carboxylic acid esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Sensitive to humidity
• Refractive Index: 1.54
• Molecular Weight: 193.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 208.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1