2-[(3-methoxyphenyl)amino]benzoic acid

• ChemBase ID: 277186
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(Nc2cc(OC)ccc2)cccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-18-11-6-4-5-10(9-11)15-13-8-3-2-7-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: SSRGDXQQJKAWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(3-methoxyphenyl)amino]benzoic acid
• Synonyms: 2-[(3-methoxyphenyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD01675236
• PubChem SID: 164333096
• PubChem CID: 119702

CALCULATED PROPERTIES

• Acid pKa: 3.873526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5817902
• LogD (pH = 7.4): 0.98597986
• Log P: 4.2130833
• Molar Refractivity: 68.2636 cm^3
• Polarizability: 25.902287 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 4.322

Product Information

• Purity: 95%