5-methylpyrazolidin-3-one hydrochloride

• ChemBase ID: 252678
• Molecular Formular: C4H9ClN2O
• Molecular Mass: 136.58006
• Monoisotopic Mass: 136.0403406
• SMILES: N1C(=O)CC(N1)C.Cl
• Canonical SMILES: CC1NNC(=O)C1.Cl
• InChI: InChI=1S/C4H8N2O.ClH/c1-3-2-4(7)6-5-3;/h3,5H,2H2,1H3,(H,6,7);1H
• InChIKey: PBQPYEWCNDAHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrazolidin-3-one hydrochloride
• IUPAC Traditional name: 5-methylpyrazolidin-3-one hydrochloride
• Synonyms: 5-methylpyrazolidin-3-one hydrochloride

Database IDs

• MDL Number: MFCD08457597
• PubChem SID: 164308588
• PubChem CID: 16370087

CALCULATED PROPERTIES

• Acid pKa: 11.507671
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7520511
• LogD (pH = 7.4): -0.74825495
• Log P: -0.74817115
• Molar Refractivity: 35.8366 cm^3
• Polarizability: 10.032818 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -1.833

Product Information

• Purity: 95%
• Salt Data: HCl