2-amino-3,5-dimethoxybenzoic acid

• ChemBase ID: 268164
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(c(cc(c1)OC)OC)N)C(=O)O
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C9H11NO4/c1-13-5-3-6(9(11)12)8(10)7(4-5)14-2/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: OACFQDBLYWKDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-amino-3,5-dimethoxybenzoic acid
• Synonyms: 2-amino-3,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD12159987
• PubChem SID: 164324074
• PubChem CID: 12841542

CALCULATED PROPERTIES

• Acid pKa: 1.8977358
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25175872
• LogD (pH = 7.4): -1.8339301
• Log P: 0.18051596
• Molar Refractivity: 50.941 cm^3
• Polarizability: 18.909067 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%