2-Amino-5-hydroxy-4-methoxybenzoic acid - ≥95% , CAS No.31839-21-1

CAS: 31839-21-1 Cat. No.: A1357790 Formula: C₈H₉NO₄ Peso molecolare: 183.16 Numero EC: 865-603-0 PubChem CID: 19807028

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: COC1=C(C=C(C(=C1)N)C(=O)O)O
• IUPAC Name: 2-amino-5-hydroxy-4-methoxybenzoic acid
• InChIKey: UDLWJRJHSHVPGS-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO4/c1-13-7-3-5(9)4(8(11)12)2-6(7)10/h2-3,10H,9H2,1H3,(H,11,12)
• Isomeri SMILES: COC1=C(C=C(C(=C1)N)C(=O)O)O
• PubChem CID: 19807028
• Peso molecolare: 183.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids Hydroxybenzoic acid derivatives Methoxyphenols Aminophenyl ethers Benzoic acids Methoxyanilines Methoxybenzenes Benzoyl derivatives Anisoles p-Aminophenols Phenoxy compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous amides Amino acids Carboxylic acids Hydrocarbon derivatives Primary amines Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Aminobenzoic acid - Aminobenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - Benzoic acid - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Methoxybenzene - Aminophenol - Aniline or substituted anilines - Anisole - Benzoyl - P-aminophenol - Phenol ether - Alkyl aryl ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous amide - Amino acid or derivatives - Amino acid - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Amine - Primary amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy 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

Proprietà chimiche e fisiche

• Peso molecolare: 183.160 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 183.053 Da
• Monoisotopic Mass: 183.053 Da
• Topological Polar Surface Area: 92.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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