3-Bromo-4-pivalamidobenzoic acid - ≥97% , CAS No.139058-18-7

CAS: 139058-18-7 Cat. No.: B190797 Molecular Weight: 300.15

GRADE & PURITY ≥97%

Synonyms

Benzoic acid, 3-bromo-4-[(2,2-dimethyl-1-oxopropyl)amino]- | 3-Bromo-4-pivalamidobenzoicacid | DS-4732 | 3-bromo-4-pivalamidobenzoic acid | F19847 | A886149 | 3-bromo-4-(2,2-dimethylpropanoylamino)benzoic acid; | DTXSID10577354 | AKOS013639160 | MFCD11113

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzoic acid, 3-bromo-4-[(2, 2-dimethyl-1-oxopropyl)amino]- | 3-Bromo-4-pivalamidobenzoicacid | DS-4732 | 3-bromo-4-pivalamidobenzoic acid | F19847 | A886149 | 3-bromo-4-(2, 2-dimethylpropanoylamino)benzoic acid; | DTXSID10577354 | AKOS013639160 | MFCD11113

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198962
• Canonical Smiles: CC(C)(C)C(=O)NC1=C(C=C(C=C1)C(=O)O)Br
• IUPAC Name: 3-bromo-4-(2,2-dimethylpropanoylamino)benzoic acid
• InChIKey: NAOQMMQCVVKTEJ-UHFFFAOYSA-N
• INCHI: 1S/C12H14BrNO3/c1-12(2,3)11(17)14-9-5-4-7(10(15)16)6-8(9)13/h4-6H,1-3H3,(H,14,17)(H,15,16)
• Isomeric SMILES: CC(C)(C)C(=O)NC1=C(C=C(C=C1)C(=O)O)Br
• Molecular Weight: 300.15
• Reaxy-Rn: 5338883
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5338883&ln=

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: Acylaminobenzoic acid and derivatives
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids Benzoic acids Anilides N-arylamides Benzoyl derivatives Bromobenzenes Aryl bromides Secondary carboxylic acid amides Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Anilide - Benzoyl - N-arylamide - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

• Molecular Weight: 300.150 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 299.016 Da
• Monoisotopic Mass: 299.016 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 311.000
• 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