4-Amino-3'-methoxy[1,1'-biphenyl]-3-carboxylic acid - ≥95% , CAS No.438190-81-9

CAS: 438190-81-9 Cat. No.: A942658 Molecular Weight: 243.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C2=CC(=C(C=C2)N)C(=O)O
• IUPAC Name: 2-amino-5-(3-methoxyphenyl)benzoic acid
• InChIKey: UMRDTPZHISGZDC-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO3/c1-18-11-4-2-3-9(7-11)10-5-6-13(15)12(8-10)14(16)17/h2-8H,15H2,1H3,(H,16,17)
• Molecular Weight: 243.260

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Aminobenzoic acids Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Aniline and substituted anilines Alkyl aryl ethers Vinylogous amides Amino acids Carboxylic acids Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Anisole - Phenol ether - Benzoyl - Alkyl aryl ether - Vinylogous amide - Amino acid or derivatives - Amino acid - Ether - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 243.260 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.09 Da
• Monoisotopic Mass: 243.09 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 295.000
• 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