2-{[(4-phenylphenyl)methyl]amino}acetic acid hydrochloride

• ChemBase ID: 124211
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: C(=O)(O)CNCc1ccc(c2ccccc2)cc1.Cl
• Canonical SMILES: OC(=O)CNCc1ccc(cc1)c1ccccc1.Cl
• InChI: InChI=1S/C15H15NO2.ClH/c17-15(18)11-16-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;/h1-9,16H,10-11H2,(H,17,18);1H
• InChIKey: RDBXPFUIPHGKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-phenylphenyl)methyl]amino}acetic acid hydrochloride
• IUPAC Traditional name: {[(4-phenylphenyl)methyl]amino}acetic acid hydrochloride
• Synonyms: 2-(([1,1'-biphenyl]-4-ylmethyl)amino)acetic acid hydrochloride

Database IDs

• PubChem SID: 162218564
• PubChem CID: 51051958

CALCULATED PROPERTIES

• Acid pKa: 2.0286474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18589261
• LogD (pH = 7.4): 0.1839813
• Log P: 0.18591975
• Molar Refractivity: 70.5268 cm^3
• Polarizability: 28.877565 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl