3-aminopentane-2,4-dione hydrochloride

• ChemBase ID: 265936
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: C(C(=O)C)(C(=O)C)N.Cl
• Canonical SMILES: NC(C(=O)C)C(=O)C.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c1-3(7)5(6)4(2)8;/h5H,6H2,1-2H3;1H
• InChIKey: NEBCBDIHXZRFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopentane-2,4-dione hydrochloride
• IUPAC Traditional name: 3-aminopentane-2,4-dione hydrochloride
• Synonyms: 3-aminopentane-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD09971783
• PubChem SID: 164321846
• PubChem CID: 12544383

CALCULATED PROPERTIES

• Acid pKa: 10.0525255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0159128
• LogD (pH = 7.4): -0.5094086
• Log P: -0.49390647
• Molar Refractivity: 29.0857 cm^3
• Polarizability: 11.638178 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.267

Product Information

• Purity: 95%