5-oxopyrrolidine-3-carbohydrazide

• ChemBase ID: 116484
• Molecular Formular: C5H9N3O2
• Molecular Mass: 143.14386
• Monoisotopic Mass: 143.06947654
• SMILES: C1(C(=O)NN)CC(=O)NC1
• Canonical SMILES: NNC(=O)C1CNC(=O)C1
• InChI: InChI=1S/C5H9N3O2/c6-8-5(10)3-1-4(9)7-2-3/h3H,1-2,6H2,(H,7,9)(H,8,10)
• InChIKey: YBFBICBMBQEKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxopyrrolidine-3-carbohydrazide
• IUPAC Traditional name: 5-oxopyrrolidine-3-carbohydrazide
• Synonyms: 5-Oxo-3-pyrrolidinecarbohydrazide

Database IDs

• CAS Number: 1105193-37-0
• MDL Number: MFCD16653028
• PubChem SID: 162101758
• PubChem CID: 13195062

CALCULATED PROPERTIES

• Acid pKa: 12.532727
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3056297
• LogD (pH = 7.4): -2.3043945
• Log P: -2.3043756
• Molar Refractivity: 34.6501 cm^3
• Polarizability: 13.165571 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.545

Product Information

• Purity: 95+%