3'-Amino-2'-hydroxybiphenyl-3-carboxylic Acid - ≥98%(HPLC)(T) , CAS No.376592-93-7

CAS: 376592-93-7 Cat. No.: A151448 Molecular Weight: 229.24 EC Number: 814-404-7

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

DS-5044 | [1,1'-Biphenyl]-3-carboxylic acid, 3'-amino-2'-hydroxy- | 3'-Amino-2'-hydroxy-3-biphenylcarboxylic acid | AC-24713 | 3-(3-amino-2-hydroxyphenyl)benzoic acid | 3'-Amino-2'-hydroxy-[1,1'-biphenyl]-3-carboxylicacid | DTXSID10467509 | SCHEMBL407806

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DS-5044 | [1, 1'-Biphenyl]-3-carboxylic acid, 3'-amino-2'-hydroxy- | 3'-Amino-2'-hydroxy-3-biphenylcarboxylic acid | AC-24713 | 3-(3-amino-2-hydroxyphenyl)benzoic acid | 3'-Amino-2'-hydroxy-[1, 1'-biphenyl]-3-carboxylicacid | DTXSID10467509 | SCHEMBL407806

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488197549
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197549
• Canonical Smiles: C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC=C2)N)O
• IUPAC Name: 3-(3-amino-2-hydroxyphenyl)benzoic acid
• InChIKey: ZXLYSSHNDUXXIN-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO3/c14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17/h1-7,15H,14H2,(H,16,17)
• Isomeric SMILES: C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC=C2)N)O
• Molecular Weight: 229.24
• Reaxy-Rn: 11840434
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11840434&ln=

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: Benzoic acids o-Aminophenols Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids Amino acids Carboxylic acids Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid or derivatives - Benzoic acid - Aminophenol - O-aminophenol - Benzoyl - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Primary amine - 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

• Melt Point(°C): 222 °C
• Molecular Weight: 229.230 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 229.074 Da
• Monoisotopic Mass: 229.074 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 282.000
• 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