1-(methylamino)propan-2-one hydrochloride

• ChemBase ID: 55725
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: O=C(CNC)C.Cl
• Canonical SMILES: CNCC(=O)C.Cl
• InChI: InChI=1S/C4H9NO.ClH/c1-4(6)3-5-2;/h5H,3H2,1-2H3;1H
• InChIKey: NLUDZQQYUFGUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylamino)propan-2-one hydrochloride
• IUPAC Traditional name: 1-(methylamino)propan-2-one hydrochloride
• Synonyms: 1-(Methylamino)acetone hydrochloride

Database IDs

• MDL Number: MFCD19103308
• PubChem SID: 162060488
• PubChem CID: 56773723

CALCULATED PROPERTIES

• Acid pKa: 17.31615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2376487
• LogD (pH = 7.4): -1.5885986
• Log P: -0.38526964
• Molar Refractivity: 24.3291 cm^3
• Polarizability: 9.696614 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false