1-aminobutan-2-one hydrochloride

• ChemBase ID: 236231
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: O=C(CN)CC.Cl
• Canonical SMILES: CCC(=O)CN.Cl
• InChI: InChI=1S/C4H9NO.ClH/c1-2-4(6)3-5;/h2-3,5H2,1H3;1H
• InChIKey: DGSSJZJBCABUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminobutan-2-one hydrochloride
• IUPAC Traditional name: 1-aminobutan-2-one hydrochloride
• Synonyms: 1-aminobutan-2-one hydrochloride

Database IDs

• CAS Number: 108661-54-7
• MDL Number: MFCD13152262
• PubChem SID: 164292141
• PubChem CID: 11607912

CALCULATED PROPERTIES

• Acid pKa: 17.189936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3749588
• LogD (pH = 7.4): -0.6870469
• Log P: -0.11731419
• Molar Refractivity: 24.1814 cm^3
• Polarizability: 9.696614 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.484

Product Information

• Purity: 95%; 95+%