methyl 3-(3-aminophenyl)benzoate hydrochloride

• ChemBase ID: 91681
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: Nc1cccc(c1)c1cccc(c1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cccc(c1)c1cccc(c1)N.Cl
• InChI: InChI=1S/C14H13NO2.ClH/c1-17-14(16)12-6-2-4-10(8-12)11-5-3-7-13(15)9-11;/h2-9H,15H2,1H3;1H
• InChIKey: IAJUBUSGJJAXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 168619-25-8
• MDL Number: MFCD07366482
• PubChem SID: 162078380
• PubChem CID: 18549708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7795107
• LogD (pH = 7.4): 2.7948234
• Log P: 2.7950222
• Molar Refractivity: 67.9199 cm^3
• Polarizability: 26.868465 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant