2-[(4-methoxyphenyl)amino]benzoic acid

• ChemBase ID: 257911
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(Nc2ccc(cc2)OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: AOTGWRVCPVLSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)amino]benzoic acid
• Synonyms: 2-[(4-methoxyphenyl)amino]benzoic acid

Database IDs

• CAS Number: 13501-67-2
• MDL Number: MFCD00477471
• PubChem SID: 164313821
• PubChem CID: 202918

CALCULATED PROPERTIES

• Acid pKa: 3.8973296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.602818
• LogD (pH = 7.4): 0.9970746
• Log P: 4.2130833
• Molar Refractivity: 68.2636 cm^3
• Polarizability: 25.901232 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 4.322

Product Information

• Purity: 95%