methyl 4-(3-aminophenyl)benzoate

• ChemBase ID: 91684
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: O=C(c1ccc(cc1)c1cc(ccc1)N)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cccc(c1)N
• InChI: InChI=1S/C14H13NO2/c1-17-14(16)11-7-5-10(6-8-11)12-3-2-4-13(15)9-12/h2-9H,15H2,1H3
• InChIKey: VXTVRZIUOJSIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 159503-24-9
• MDL Number: MFCD03424681
• PubChem SID: 162078383
• PubChem CID: 1393986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.781956
• LogD (pH = 7.4): 2.794855
• Log P: 2.7950222
• Molar Refractivity: 67.9199 cm^3
• Polarizability: 26.869205 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%