2-aminocyclohexan-1-one hydrochloride

• ChemBase ID: 272935
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C1(=O)C(N)CCCC1.Cl
• Canonical SMILES: NC1CCCCC1=O.Cl
• InChI: InChI=1S/C6H11NO.ClH/c7-5-3-1-2-4-6(5)8;/h5H,1-4,7H2;1H
• InChIKey: HGHZKLDCXNJLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminocyclohexan-1-one hydrochloride
• IUPAC Traditional name: 2-aminocyclohexan-1-one hydrochloride
• Synonyms: 2-aminocyclohexan-1-one hydrochloride

Database IDs

• MDL Number: MFCD15144705
• PubChem SID: 164328845
• PubChem CID: 11275104

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.29205734
• Log P: 0.5102466
• Molar Refractivity: 31.3971 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.913214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9763696

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.04

Product Information

• Purity: 95%