5-Bromo-2-(cyclohexanecarboxamido)benzoic acid - ≥95% , CAS No.312279-64-4

CAS: 312279-64-4 Cat. No.: B1065261 Formule: C₁₄H₁₆BrNO₃ Poids moléculaire: 326.19 PubChem CID: 728427

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1CCC(CC1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)O
• IUPAC Name: 5-bromo-2-(cyclohexanecarbonylamino)benzoic acid
• InChIKey: ZLAFDAGXBATNNP-UHFFFAOYSA-N
• INCHI: 1S/C14H16BrNO3/c15-10-6-7-12(11(8-10)14(18)19)16-13(17)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17)(H,18,19)
• Isomères SMILES: C1CCC(CC1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)O
• PubChem CID: 728427
• Poids moléculaire: 326.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: 3-halobenzoic acids Halobenzoic acids Anilides Benzoic acids Benzoyl derivatives N-arylamides Bromobenzenes Aryl bromides Vinylogous amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organobromides Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Anilide - Benzoyl - N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen 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

Propriétés chimiques et physiques

• Poids moléculaire: 326.190 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 325.031 Da
• Monoisotopic Mass: 325.031 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 342.000
• 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