2-(N-hydroxyamino)-2-methyl-1-phenylpropan-1-one hydrochloride

• ChemBase ID: 74091
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: O=C(c1ccccc1)C(NO)(C)C.Cl
• Canonical SMILES: ONC(C(=O)c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-10(2,11-13)9(12)8-6-4-3-5-7-8;/h3-7,11,13H,1-2H3;1H
• InChIKey: IQXRMRJHVWFIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-hydroxyamino)-2-methyl-1-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-(N-hydroxyamino)-2-methyl-1-phenylpropan-1-one hydrochloride
• Synonyms: N-(1,1-Dimethyl-2-oxo-2-phenylethyl)hydroxylamine hydrochloride; 2-(Hydroxyamino)-2-methyl-1-phenylpropan-1-one hydrochloride

Database IDs

• CAS Number: 34046-73-6
• MDL Number: MFCD00168314
• PubChem SID: 162039010
• PubChem CID: 2729189

CALCULATED PROPERTIES

• Acid pKa: 15.320537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7159845
• LogD (pH = 7.4): 1.7169203
• Log P: 1.7169322
• Molar Refractivity: 61.2851 cm^3
• Polarizability: 19.888468 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-140°C

Safety Information

• Storage Warning: Irritant