4-aminopentan-2-one hydrochloride

• ChemBase ID: 241931
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: C(C(=O)C)C(N)C.Cl
• Canonical SMILES: CC(CC(=O)C)N.Cl
• InChI: InChI=1S/C5H11NO.ClH/c1-4(6)3-5(2)7;/h4H,3,6H2,1-2H3;1H
• InChIKey: IWMBJCDJMBTWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00196077
• PubChem SID: 164297841
• PubChem CID: 71756906

CALCULATED PROPERTIES

• Acid pKa: 18.631105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1787105
• LogD (pH = 7.4): -2.5463023
• Log P: -0.16426228
• Molar Refractivity: 28.6727 cm^3
• Polarizability: 11.537048 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.378

Product Information

• Purity: 95%