2-(hydroxyamino)-2-methylcyclohexan-1-one hydrochloride

• ChemBase ID: 74089
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: O=C1CCCCC1(C)NO.Cl
• Canonical SMILES: ONC1(C)CCCCC1=O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-7(8-10)5-3-2-4-6(7)9;/h8,10H,2-5H2,1H3;1H
• InChIKey: OBEFWAUACUUBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxyamino)-2-methylcyclohexan-1-one hydrochloride
• IUPAC Traditional name: 2-(hydroxyamino)-2-methylcyclohexan-1-one hydrochloride
• Synonyms: 2-(Hydroxyamino)-2-methylcyclohexanone hydrochloride

Database IDs

• CAS Number: 306935-62-6
• MDL Number: MFCD00168348
• PubChem SID: 162039008
• PubChem CID: 2795216

CALCULATED PROPERTIES

• Acid pKa: 15.320752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0466161
• LogD (pH = 7.4): 1.0515872
• Log P: 1.051651
• Molar Refractivity: 48.3678 cm^3
• Polarizability: 15.127212 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163°C

Safety Information

• Storage Warning: Irritant