4-(3,4-dimethoxybenzamido)-2-hydroxybenzoic acid

• ChemBase ID: 238670
• Molecular Formular: C16H15NO6
• Molecular Mass: 317.2934
• Monoisotopic Mass: 317.08993721
• SMILES: c1(c(cc(NC(=O)c2cc(c(cc2)OC)OC)cc1)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C16H15NO6/c1-22-13-6-3-9(7-14(13)23-2)15(19)17-10-4-5-11(16(20)21)12(18)8-10/h3-8,18H,1-2H3,(H,17,19)(H,20,21)
• InChIKey: YMKNDWXEVQAMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxybenzamido)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-(3,4-dimethoxybenzamido)-2-hydroxybenzoic acid
• Synonyms: 4-[(3,4-dimethoxybenzene)amido]-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD13878431
• PubChem SID: 164294580
• PubChem CID: 28674863

CALCULATED PROPERTIES

• Acid pKa: 2.8698673
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.17422777
• LogD (pH = 7.4): -0.7343542
• Log P: 2.7538056
• Molar Refractivity: 83.755 cm^3
• Polarizability: 30.983568 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.555

Product Information

• Purity: 95%