4-({[2-(methoxycarbonyl)phenyl]methyl}amino)benzoic acid

• ChemBase ID: 277969
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C(=O)(c1c(CNc2ccc(C(=O)O)cc2)cccc1)OC
• Canonical SMILES: COC(=O)c1ccccc1CNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H15NO4/c1-21-16(20)14-5-3-2-4-12(14)10-17-13-8-6-11(7-9-13)15(18)19/h2-9,17H,10H2,1H3,(H,18,19)
• InChIKey: XFOKSJGSEAWORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(methoxycarbonyl)phenyl]methyl}amino)benzoic acid
• IUPAC Traditional name: 4-({[2-(methoxycarbonyl)phenyl]methyl}amino)benzoic acid
• Synonyms: 4-({[2-(methoxycarbonyl)phenyl]methyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD13794874
• PubChem SID: 164333879
• PubChem CID: 43774313

CALCULATED PROPERTIES

• Acid pKa: 4.733875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9859419
• LogD (pH = 7.4): 0.21012567
• Log P: 2.831557
• Molar Refractivity: 80.1459 cm^3
• Polarizability: 29.654734 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.147

Product Information

• Purity: 95%