3-amino-4,5-dimethoxybenzoic acid

• ChemBase ID: 285125
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(cc(C(=O)O)cc1OC)N)OC
• Canonical SMILES: COc1cc(cc(c1OC)N)C(=O)O
• InChI: InChI=1S/C9H11NO4/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: HEPJDTPDDWAKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 3-amino-4,5-dimethoxybenzoic acid
• Synonyms: 3-amino-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD17276595
• PubChem SID: 180670656
• PubChem CID: 63023679

CALCULATED PROPERTIES

• Polarizability: 18.90981 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.849706
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26996827
• LogD (pH = 7.4): -2.038688
• Log P: 0.37147
• Molar Refractivity: 50.941 cm^3

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.814

Product Information

• Purity: 95%