N-(pyridin-2-yl)pyrrolidine-3-carboxamide hydrochloride

• ChemBase ID: 62258
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: C(=O)(Nc1ncccc1)C1CNCC1.Cl
• Canonical SMILES: O=C(C1CNCC1)Nc1ccccn1.Cl
• InChI: InChI=1S/C10H13N3O.ClH/c14-10(8-4-6-11-7-8)13-9-3-1-2-5-12-9;/h1-3,5,8,11H,4,6-7H2,(H,12,13,14);1H
• InChIKey: NCPGZVQGHHFJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-yl)pyrrolidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(pyridin-2-yl)pyrrolidine-3-carboxamide hydrochloride
• Synonyms: Pyrrolidine-3-carboxylic acid pyridin-2-ylamide hydrochloride

Database IDs

• MDL Number: MFCD16621949
• PubChem SID: 162027997
• PubChem CID: 71298621

CALCULATED PROPERTIES

• Acid pKa: 12.036617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8460817
• LogD (pH = 7.4): -2.462144
• Log P: 0.24417166
• Molar Refractivity: 54.7542 cm^3
• Polarizability: 20.63526 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false