3-aminocyclohexan-1-one hydrochloride

• ChemBase ID: 797944
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: Cl.C1(=O)CC(CCC1)N
• Canonical SMILES: NC1CCCC(=O)C1.Cl
• InChI: InChI=1S/C6H11NO.ClH/c7-5-2-1-3-6(8)4-5;/h5H,1-4,7H2;1H
• InChIKey: LIOWOXUFDMWURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminocyclohexan-1-one hydrochloride
• IUPAC Traditional name: 3-aminocyclohexan-1-one hydrochloride
• Synonyms: 3-aminocyclohexanone hydrochloride

Database IDs

• CAS Number: 149520-74-1

CALCULATED PROPERTIES

• Acid pKa: 18.538857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.864739
• LogD (pH = 7.4): -2.246354
• Log P: 0.1505014
• Molar Refractivity: 31.4204 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%