2-amino-4,6-dimethoxybenzoic acid

• ChemBase ID: 67348
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: C(=O)(c1c(cc(cc1OC)OC)N)O
• Canonical SMILES: COc1cc(OC)cc(c1C(=O)O)N
• InChI: InChI=1S/C9H11NO4/c1-13-5-3-6(10)8(9(11)12)7(4-5)14-2/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: HZBQKANLOSWJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dimethoxybenzoic acid
• IUPAC Traditional name: 2-amino-4,6-dimethoxybenzoic acid
• Synonyms: 2-Amino-4,6-dimethoxybenzoic acid

Database IDs

• CAS Number: 21577-57-1
• MDL Number: MFCD09031989
• PubChem SID: 162033083
• PubChem CID: 11658456

CALCULATED PROPERTIES

• Acid pKa: 4.7096424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24621075
• LogD (pH = 7.4): -1.5268886
• Log P: 1.1365602
• Molar Refractivity: 50.941 cm^3
• Polarizability: 18.910803 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.784

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%