4-(3,5-dimethoxybenzamido)-2-hydroxybenzoic acid

• ChemBase ID: 256589
• Molecular Formular: C16H15NO6
• Molecular Mass: 317.2934
• Monoisotopic Mass: 317.08993721
• SMILES: c1(c(cc(NC(=O)c2cc(cc(c2)OC)OC)cc1)O)C(=O)O
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C16H15NO6/c1-22-11-5-9(6-12(8-11)23-2)15(19)17-10-3-4-13(16(20)21)14(18)7-10/h3-8,18H,1-2H3,(H,17,19)(H,20,21)
• InChIKey: FGBCKOTUEAURJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethoxybenzamido)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-(3,5-dimethoxybenzamido)-2-hydroxybenzoic acid
• Synonyms: 4-[(3,5-dimethoxybenzoyl)amino]-2-hydroxybenzoic acid

Database IDs

• CAS Number: 710311-03-8
• MDL Number: MFCD04067493
• PubChem SID: 164312499
• PubChem CID: 3551683

CALCULATED PROPERTIES

• Acid pKa: 2.8698483
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.17421089
• LogD (pH = 7.4): -0.734369
• Log P: 2.7538056
• Molar Refractivity: 83.755 cm^3
• Polarizability: 30.982689 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%