pyrazolidin-3-one hydrochloride

• ChemBase ID: 294684
• Molecular Formular: C3H7ClN2O
• Molecular Mass: 122.55348
• Monoisotopic Mass: 122.02469053
• SMILES: O=C1NNCC1.Cl
• Canonical SMILES: C1CNNC1=O.Cl
• InChI: InChI=1S/C3H6N2O.ClH/c6-3-1-2-4-5-3;/h4H,1-2H2,(H,5,6);1H
• InChIKey: HAYWTXQRYXYRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazolidin-3-one hydrochloride
• IUPAC Traditional name: pyrazolidin-3-one hydrochloride
• Synonyms: 3-Pyrazolidinone hydrochloride

Database IDs

• CAS Number: 1752-88-1
• MDL Number: MFCD08594075
• PubChem SID: 180680215
• PubChem CID: 2733712

CALCULATED PROPERTIES

• Acid pKa: 11.381545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1677389
• LogD (pH = 7.4): -1.1648314
• Log P: -1.1647462
• Molar Refractivity: 31.4178 cm^3
• Polarizability: 8.208753 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%