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

• ChemBase ID: 237685
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: C(=O)(CC(N)C)c1ccccc1.Cl
• Canonical SMILES: CC(CC(=O)c1ccccc1)N.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-8(11)7-10(12)9-5-3-2-4-6-9;/h2-6,8H,7,11H2,1H3;1H
• InChIKey: ZCOYGISCYLQJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375247
• PubChem SID: 164293595
• PubChem CID: 71755984

CALCULATED PROPERTIES

• Acid pKa: 16.252035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.745941
• LogD (pH = 7.4): -0.9918996
• Log P: 1.2603513
• Molar Refractivity: 48.9387 cm^3
• Polarizability: 19.286146 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.216

Product Information

• Purity: 95%