2-(3-phenylpyrrolidin-1-yl)acetohydrazide

• ChemBase ID: 71690
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(CCC(C1)c1ccccc1)CC(=O)NN
• Canonical SMILES: NNC(=O)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C12H17N3O/c13-14-12(16)9-15-7-6-11(8-15)10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,16)
• InChIKey: FZLGZJOSGAMSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpyrrolidin-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(3-phenylpyrrolidin-1-yl)acetohydrazide
• Synonyms: 2-(3-Phenylpyrrolidin-1-yl)acetohydrazide

Database IDs

• PubChem SID: 162103919
• PubChem CID: 56828255

CALCULATED PROPERTIES

• Acid pKa: 12.9709425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9076592
• LogD (pH = 7.4): -0.1564896
• Log P: 0.46930873
• Molar Refractivity: 64.4866 cm^3
• Polarizability: 24.73163 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT