1-amino-3-phenylpropan-2-one hydrochloride

• ChemBase ID: 244744
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: O=C(Cc1ccccc1)CN.Cl
• Canonical SMILES: NCC(=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-7-9(11)6-8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
• InChIKey: MSVQNSAIHJTFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15526658
• PubChem SID: 164300654
• PubChem CID: 13290672

CALCULATED PROPERTIES

• Acid pKa: 15.03336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1038651
• LogD (pH = 7.4): 0.5581653
• Log P: 1.0164897
• Molar Refractivity: 44.2764 cm^3
• Polarizability: 17.46 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%