2-Amino-4-methoxybenzoic acid - ≥98% , CAS No.4294-95-5

CAS: 4294-95-5 Cat. No.: A123844 Molecular Weight: 167.16 Beilstein Registry Number: 14(4)2086 EC Number: 630-055-1

GRADE & PURITY ≥98%

Synonyms

4-Methoxyanthranilic acid | 4-methoxy-anthranilic acid | 4-Methoxy anthranilic acid | 2-Amino-4-methoxybenzoicacid | 4-Methoxyanthranilicacid | MFCD00667729 | 2-Amino-p-anisic Acid | 2-Amino-4-methoxybenzoic acid | 2-amino-4-methoxy-benzoic acid | BENZOIC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Methoxyanthranilic acid | 4-methoxy-anthranilic acid | 4-Methoxy anthranilic acid | 2-Amino-4-methoxybenzoicacid | 4-Methoxyanthranilicacid | MFCD00667729 | 2-Amino-p-anisic Acid | 2-Amino-4-methoxybenzoic acid | 2-amino-4-methoxy-benzoic acid | BENZOIC

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189609
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189609
• Canonical Smiles: COC1=CC(=C(C=C1)C(=O)O)N
• IUPAC Name: 2-amino-4-methoxybenzoic acid
• InChIKey: HHNWXQCVWVVVQZ-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
• Isomeric SMILES: COC1=CC(=C(C=C1)C(=O)O)N
• WGK Germany: 3
• Molecular Weight: 167.16
• Beilstein: 14(4)2086
• Reaxy-Rn: 777691
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=777691&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class 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
• Class: 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 Methoxyanilines Aminophenyl ethers Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Anisole - Phenol ether - Benzoyl - Alkyl aryl ether - Vinylogous amide - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Amine - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 175-180°C
• Molecular Weight: 167.160 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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