3-amino-1-phenylbutan-2-one hydrochloride

• ChemBase ID: 241728
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: C(=O)(Cc1ccccc1)C(N)C.Cl
• Canonical SMILES: CC(C(=O)Cc1ccccc1)N.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-8(11)10(12)7-9-5-3-2-4-6-9;/h2-6,8H,7,11H2,1H3;1H
• InChIKey: UKQLGHQKJOEJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylbutan-2-one hydrochloride
• IUPAC Traditional name: 3-amino-1-phenylbutan-2-one hydrochloride
• Synonyms: 3-amino-1-phenylbutan-2-one hydrochloride

Database IDs

• MDL Number: MFCD20134012
• PubChem SID: 164297638
• PubChem CID: 71756850

CALCULATED PROPERTIES

• Acid pKa: 14.903097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7421828
• LogD (pH = 7.4): 0.9514876
• Log P: 1.5852541
• Molar Refractivity: 48.7703 cm^3
• Polarizability: 19.305748 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%