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

• ChemBase ID: 810641
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: c1(C(=O)O)c(cc(c(c1)OC)OC(=O)C)N
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC(=O)C)N
• InChI: InChI=1S/C10H11NO5/c1-5(12)16-9-4-7(11)6(10(13)14)3-8(9)15-2/h3-4H,11H2,1-2H3,(H,13,14)
• InChIKey: NXEXNCAPQLAGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-2-amino-5-methoxybenzoic acid
• IUPAC Traditional name: 4-(acetyloxy)-2-amino-5-methoxybenzoic acid
• Synonyms: 2-AMINO-4-ACETOXY-5-METHOXYBENZOIC ACID

Database IDs

• CAS Number: 887587-22-6

CALCULATED PROPERTIES

• Acid pKa: 4.789748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0454409
• LogD (pH = 7.4): -1.8003701
• Log P: 0.9014925
• Molar Refractivity: 55.6102 cm^3
• Polarizability: 20.8719 Å^3
• Polar Surface Area: 98.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%