3-oxopyrazolidin-1-ium chloride

• ChemBase ID: 107843
• Molecular Formular: C3H7ClN2O
• Molecular Mass: 122.55348
• Monoisotopic Mass: 122.02469053
• SMILES: [Cl-].O=C1CC[NH2+]N1
• Canonical SMILES: C1C[NH2+]NC1=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: 3-oxopyrazolidin-1-ium chloride
• IUPAC Traditional name: 3-oxopyrazolidin-1-ium chloride
• Synonyms: 3-PYRAZOLIDINONE HYDROCHLORIDE

Database IDs

• CAS Number: 1752-88-1
• PubChem SID: 162093999
• PubChem CID: 2766378

CALCULATED PROPERTIES

• Acid pKa: 11.381545
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1677389
• LogD (pH = 7.4): -1.1648314
• Log P: -1.1647462
• Molar Refractivity: 32.2178 cm^3
• Polarizability: 8.257234 Å^3
• Polar Surface Area: 45.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205192

MP Biomedicals Rare Chemical collection