2-amino-1,2-diphenylethan-1-one hydrochloride

• ChemBase ID: 273435
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: C(=O)(C(c1ccccc1)N)c1ccccc1.Cl
• Canonical SMILES: NC(C(=O)c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C14H13NO.ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10,13H,15H2;1H
• InChIKey: LZQSVRYXONEYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,2-diphenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1,2-diphenylethanone hydrochloride
• Synonyms: 2-amino-1,2-diphenylethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD00268166
• PubChem SID: 164329345
• PubChem CID: 12306985

CALCULATED PROPERTIES

• Acid pKa: 17.413357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.806641
• LogD (pH = 7.4): 2.3105786
• Log P: 2.5431929
• Molar Refractivity: 64.1784 cm^3
• Polarizability: 25.220959 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.149

Product Information

• Purity: 95%