1-amino-3-methylbutan-2-one hydrochloride

• ChemBase ID: 273688
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: C(=O)(C(C)C)CN.Cl
• Canonical SMILES: NCC(=O)C(C)C.Cl
• InChI: InChI=1S/C5H11NO.ClH/c1-4(2)5(7)3-6;/h4H,3,6H2,1-2H3;1H
• InChIKey: INSIHEPGWOLTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-methylbutan-2-one hydrochloride
• IUPAC Traditional name: 1-amino-3-methylbutan-2-one hydrochloride
• Synonyms: 1-amino-3-methylbutan-2-one hydrochloride

Database IDs

• MDL Number: MFCD18785537
• PubChem SID: 164329598
• PubChem CID: 13401736

CALCULATED PROPERTIES

• Acid pKa: 17.064325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.824669
• LogD (pH = 7.4): -0.13766341
• Log P: 0.42567208
• Molar Refractivity: 28.7559 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: 159 - 161°C
• Hydrophobicity(logP): 0.045

Product Information

• Purity: 95%