4-aminohexan-2-one hydrochloride

• ChemBase ID: 277088
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: C(C(=O)C)C(N)CC.Cl
• Canonical SMILES: CCC(CC(=O)C)N.Cl
• InChI: InChI=1S/C6H13NO.ClH/c1-3-6(7)4-5(2)8;/h6H,3-4,7H2,1-2H3;1H
• InChIKey: KOYJJWIBUNKFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminohexan-2-one hydrochloride
• IUPAC Traditional name: 4-aminohexan-2-one hydrochloride
• Synonyms: 4-aminohexan-2-one hydrochloride

Database IDs

• MDL Number: MFCD08450676
• PubChem SID: 164332998
• PubChem CID: 54594486

CALCULATED PROPERTIES

• Acid pKa: 18.547373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6573343
• LogD (pH = 7.4): -2.045378
• Log P: 0.35826012
• Molar Refractivity: 33.1967 cm^3
• Polarizability: 13.379135 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.151

Product Information

• Purity: 95%