2-amino-1-(4-phenylphenyl)ethan-1-one

• ChemBase ID: 113142
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: C(=O)(c1ccc(cc1)c1ccccc1)CN
• Canonical SMILES: NCC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H13NO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10,15H2
• InChIKey: DWDFSNARQSUYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-phenylphenyl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-phenylphenyl)ethanone
• Synonyms: 2-Amino-1-biphenyl-4-ylethanone hydrochloride

Database IDs

• MDL Number: MFCD01419853
• PubChem SID: 162097833
• PubChem CID: 422187

CALCULATED PROPERTIES

• Acid pKa: 18.26528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4694692
• LogD (pH = 7.4): 1.999279
• Log P: 2.2539887
• Molar Refractivity: 64.9567 cm^3
• Polarizability: 26.652348 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.677

Product Information

• Purity: 95+%
• Salt Data: HCl