4,5-Dimethoxyanthranilic Acid - ≥98%(HPLC) , CAS No.5653-40-7

CAS: 5653-40-7 Cat. No.: D154538 Molecular Weight: 197.19 Beilstein Registry Number: 782814 EC Number: 227-095-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

14F | Carindacillin [INN] | EINECS 227-095-3 | 4,5-dimethoxy 2-amino benzoic acid | Q27451674 | DTXSID90205087 | Melaminkyanurat | W-105512 | F3048-0206 | 6-Aminoveratric acid | 6-Aminoveratric acid;4,5-Dimethoxyanthranilic acid | EN300-20489 | SCHEMBL859

Storage

Room temperature

Shipped In

Normal

Overview

2-Amino-4,5-dimethoxybenzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

Specifications

Synonyms

14F | Carindacillin [INN] | EINECS 227-095-3 | 4, 5-dimethoxy 2-amino benzoic acid | Q27451674 | DTXSID90205087 | Melaminkyanurat | W-105512 | F3048-0206 | 6-Aminoveratric acid | 6-Aminoveratric acid;4, 5-Dimethoxyanthranilic acid | EN300-20489 | SCHEMBL859

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488185766
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185766
• Canonical Smiles: COC1=C(C=C(C(=C1)C(=O)O)N)OC
• IUPAC Name: 2-amino-4,5-dimethoxybenzoic acid
• InChIKey: HJVAVGOPTDJYOJ-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)
• Isomeric SMILES: COC1=C(C=C(C(=C1)C(=O)O)N)OC
• WGK Germany: 3
• Molecular Weight: 197.19
• Beilstein: 782814
• Reaxy-Rn: 782814
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=782814&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: M-methoxybenzoic acids and derivatives Aminobenzoic acids Dimethoxybenzenes Methoxyanilines Aminophenyl ethers Benzoic acids Phenoxy compounds 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: M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Aminobenzoic acid - Aminobenzoic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Aminophenyl ether - Benzoic acid - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Vinylogous amide - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - 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

• Solubility: Soluble in Methanol and Water
• Melt Point(°C): 169-173 °C (dec.) (lit.)
• Molecular Weight: 197.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 197.069 Da
• Monoisotopic Mass: 197.069 Da
• Topological Polar Surface Area: 81.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• 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