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

• ChemBase ID: 73524
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: O=C(C(c1ccccc1)N)C.Cl
• Canonical SMILES: NC(c1ccccc1)C(=O)C.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-7(11)9(10)8-5-3-2-4-6-8;/h2-6,9H,10H2,1H3;1H
• InChIKey: PLWANCOYVAFWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-1-phenylpropan-2-one hydrochloride
• IUPAC Traditional name: 1-amino-1-phenylpropan-2-one hydrochloride
• Synonyms: 1-amino-1-phenylacetone hydrochloride; 1-Amino-1-phenylpropan-2-one hydrochloride

Database IDs

• CAS Number: 3904-16-3
• MDL Number: MFCD01934460
• PubChem SID: 162038443
• PubChem CID: 2797003

CALCULATED PROPERTIES

• Acid pKa: 17.524675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7938142
• LogD (pH = 7.4): 0.79687756
• Log P: 1.1185794
• Molar Refractivity: 43.9124 cm^3
• Polarizability: 17.457325 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH