methyl 3-(4-aminophenyl)benzoate

• ChemBase ID: 91683
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: Nc1ccc(cc1)c1cccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)c1ccc(cc1)N
• InChI: InChI=1S/C14H13NO2/c1-17-14(16)12-4-2-3-11(9-12)10-5-7-13(15)8-6-10/h2-9H,15H2,1H3
• InChIKey: MUWVXRUNXXPZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-aminophenyl)benzoate
• IUPAC Traditional name: methyl 3-(4-aminophenyl)benzoate
• Synonyms: Methyl 4'-amino[1,1'-biphenyl]-3-carboxylate

Database IDs

• CAS Number: 159503-24-9
• MDL Number: MFCD04039111
• PubChem SID: 162078382
• PubChem CID: 1393224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7843587
• LogD (pH = 7.4): 2.7948864
• Log P: 2.7950222
• Molar Refractivity: 67.9199 cm^3
• Polarizability: 26.86451 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant