3-methylimidazolidin-4-one hydrochloride

• ChemBase ID: 247252
• Molecular Formular: C4H9ClN2O
• Molecular Mass: 136.58006
• Monoisotopic Mass: 136.0403406
• SMILES: N1(C(=O)CNC1)C.Cl
• Canonical SMILES: O=C1CNCN1C.Cl
• InChI: InChI=1S/C4H8N2O.ClH/c1-6-3-5-2-4(6)7;/h5H,2-3H2,1H3;1H
• InChIKey: NQRVWPRBMBVQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylimidazolidin-4-one hydrochloride
• IUPAC Traditional name: 3-methylimidazolidin-4-one hydrochloride
• Synonyms: 3-methylimidazolidin-4-one hydrochloride

Database IDs

• PubChem SID: 164303162
• PubChem CID: 71758177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3577276
• LogD (pH = 7.4): -1.1395401
• Log P: -1.1359097
• Molar Refractivity: 25.2341 cm^3
• Polarizability: 10.127871 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.594

Product Information

• Purity: 95%