2-amino-4-(benzyloxy)-5-methoxybenzoic acid

• ChemBase ID: 812858
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: c1(C(=O)O)c(cc(c(c1)OC)OCc1ccccc1)N
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OCc1ccccc1)N
• InChI: InChI=1S/C15H15NO4/c1-19-13-7-11(15(17)18)12(16)8-14(13)20-9-10-5-3-2-4-6-10/h2-8H,9,16H2,1H3,(H,17,18)
• InChIKey: CYJFMVXMHCGPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(benzyloxy)-5-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-4-(benzyloxy)-5-methoxybenzoic acid
• Synonyms: 2-AMINO-4-BENZYLOXY-5-METHOXY-BENZOIC ACID

Database IDs

• CAS Number: 155666-33-4

CALCULATED PROPERTIES

• Acid pKa: 4.9741087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9943119
• LogD (pH = 7.4): 0.2595826
• Log P: 2.8610334
• Molar Refractivity: 75.5536 cm^3
• Polarizability: 28.431887 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%