3-amino-4-phenylbutan-2-one hydrochloride

• ChemBase ID: 234517
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: C(C(=O)C)(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-8(12)10(11)7-9-5-3-2-4-6-9;/h2-6,10H,7,11H2,1H3;1H
• InChIKey: NMCSZKJGITYITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-phenylbutan-2-one hydrochloride
• IUPAC Traditional name: phenylalanylmethane hydrochloride
• Synonyms: 3-amino-4-phenylbutan-2-one hydrochloride

Database IDs

• CAS Number: 40513-35-7
• MDL Number: MFCD07308582
• PubChem SID: 164290427
• PubChem CID: 13342250

CALCULATED PROPERTIES

• Acid pKa: 17.64493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7441424
• LogD (pH = 7.4): 0.9253159
• Log P: 1.4072406
• Molar Refractivity: 48.6674 cm^3
• Polarizability: 19.306576 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.934

Product Information

• Purity: 95%
• Salt Data: HCl