1-benzyl-5-oxopyrrolidine-3-carbohydrazide

• ChemBase ID: 23634
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: N1(C(=O)CC(C1)C(=O)NN)Cc1ccccc1
• Canonical SMILES: NNC(=O)C1CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C12H15N3O2/c13-14-12(17)10-6-11(16)15(8-10)7-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)
• InChIKey: XHZSIPQGQQCXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-oxopyrrolidine-3-carbohydrazide
• IUPAC Traditional name: 1-benzyl-5-oxopyrrolidine-3-carbohydrazide
• Synonyms: 1-Benzyl-5-oxo-3-pyrrolidinecarbohydrazide

Database IDs

• CAS Number: 368429-72-5
• MDL Number: MFCD03001212
• PubChem SID: 160986941
• PubChem CID: 2764126

CALCULATED PROPERTIES

• Acid pKa: 12.757823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35748032
• LogD (pH = 7.4): -0.35624397
• Log P: -0.35622644
• Molar Refractivity: 64.1594 cm^3
• Polarizability: 24.500399 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%