4-aminocyclohexan-1-one hydrochloride

• ChemBase ID: 294442
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: O=C1CCC(N)CC1.Cl
• Canonical SMILES: NC1CCC(=O)CC1.Cl
• InChI: InChI=1S/C6H11NO.ClH/c7-5-1-3-6(8)4-2-5;/h5H,1-4,7H2;1H
• InChIKey: NCURSEGKHJAUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminocyclohexan-1-one hydrochloride
• IUPAC Traditional name: 4-aminocyclohexan-1-one hydrochloride
• Synonyms: 4-Aminocyclohexanone hydrochloride

Database IDs

• CAS Number: 675112-40-0
• PubChem SID: 180679973
• PubChem CID: 42614597

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.76317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0248878
• LogD (pH = 7.4): -2.4910386
• Log P: -0.005406059
• Molar Refractivity: 31.5744 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 43.09 Å^2

PROPERTIES

Product Information

• Purity: 95+%; 98%