2-amino-4,5-dimethoxybenzoic acid

• ChemBase ID: 68839
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: C(=O)(c1c(cc(c(c1)OC)OC)N)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)N
• InChI: 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)
• InChIKey: HJVAVGOPTDJYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-amino-4,5-dimethoxybenzoic acid
• Synonyms: 2-Amino-4,5-bis(methyloxy)benzoic Acid; 2-Amino-4,5-dimethoxybenzoic acid; 2-Amino-4,5-dimethoxybenzoic acid; 6-Aminoveratric acid; 4,5-Dimethoxyanthranilic acid; 4,5-二甲氧基邻氨基苯甲酸; 6-氨基藜芦酸; 2-氨基-4,5-二甲氧基苯甲酸

Database IDs

• CAS Number: 5653-40-7
• EC Number: 227-095-3
• MDL Number: MFCD00011671
• Beilstein Number: 782814
• PubChem SID: 162034569; 24855177
• PubChem CID: 79736

CALCULATED PROPERTIES

• Acid pKa: 4.9487667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28360882
• LogD (pH = 7.4): -1.4576524
• Log P: 1.1365602
• Molar Refractivity: 50.941 cm^3
• Polarizability: 18.90909 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Brown Solid
• Melting Point: 169-173 °C (dec.)(lit.); 172-174°C; ca 155-158°C dec.

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; TECH
• Linear Formula: H2NC6H2(OCH3)2CO2H
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 252042

Packaging
5 g in glass bottle

REFERENCES

• Evans, K., et al.: Bioorg. Med. Chem. Lett., 18, 4068 (2008)
• Lueth, A., et al.: Eur. J. Med. Chem., 43, 1478 (2008)