4-(6-Bromo-2-oxo-2H-chromene-3-amido)benzoic acid - ≥98% , CAS No.312756-47-1

CAS: 312756-47-1 Cat. No.: B968055 Molecular Weight: 388.200

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)O)NC(=O)C2=CC3=C(C=CC(=C3)Br)OC2=O
• IUPAC Name: 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoic acid
• InChIKey: AVZZJBFVERTOFX-UHFFFAOYSA-N
• INCHI: 1S/C17H10BrNO5/c18-11-3-6-14-10(7-11)8-13(17(23)24-14)15(20)19-12-4-1-9(2-5-12)16(21)22/h1-8H,(H,19,20)(H,21,22)
• Molecular Weight: 388.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Benzoic acids Benzoyl derivatives Pyranones and derivatives Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organobromides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Coumarin - Benzopyran - 1-benzopyran - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Pyranone - Aryl bromide - Aryl halide - Pyran - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Lactone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organohalogen compound - Organobromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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: 388.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 386.974 Da
• Monoisotopic Mass: 386.974 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 567.000
• 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