4-(methylamino)cyclohexan-1-one hydrochloride

• ChemBase ID: 288650
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: O=C1CCC(NC)CC1.Cl
• Canonical SMILES: CNC1CCC(=O)CC1.Cl
• InChI: InChI=1S/C7H13NO.ClH/c1-8-6-2-4-7(9)5-3-6;/h6,8H,2-5H2,1H3;1H
• InChIKey: NPFOMPKXKDTDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)cyclohexan-1-one hydrochloride
• IUPAC Traditional name: 4-(methylamino)cyclohexan-1-one hydrochloride
• Synonyms: 4-(Methylamino)cyclohexanone hydrochloride

Database IDs

• CAS Number: 1260794-25-9,2976-84-3(NoHCl); 1260794-25-9
• MDL Number: MFCD11520360
• PubChem SID: 180674181
• PubChem CID: 46941496

CALCULATED PROPERTIES

• Acid pKa: 18.71047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8057127
• LogD (pH = 7.4): -2.3856158
• Log P: 0.42717433
• Molar Refractivity: 36.349 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%