6-(pyrrolidin-2-yl)pyridine-2-carboxamide hydrochloride

• ChemBase ID: 62793
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: n1c(C(=O)N)cccc1C1CCCN1.Cl
• Canonical SMILES: NC(=O)c1cccc(n1)C1CCCN1.Cl
• InChI: InChI=1S/C10H13N3O.ClH/c11-10(14)9-4-1-3-8(13-9)7-5-2-6-12-7;/h1,3-4,7,12H,2,5-6H2,(H2,11,14);1H
• InChIKey: KYNFSMURVCMEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-2-yl)pyridine-2-carboxamide hydrochloride
• IUPAC Traditional name: 6-(pyrrolidin-2-yl)pyridine-2-carboxamide hydrochloride
• Synonyms: 6-Pyrrolidin-2-yl-pyridine-2-carboxylic acid amide hydrochloride

Database IDs

• MDL Number: MFCD21606072
• PubChem SID: 162028532
• PubChem CID: 71298806

CALCULATED PROPERTIES

• Acid pKa: 14.03122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.802213
• LogD (pH = 7.4): -1.3529915
• Log P: 0.24963848
• Molar Refractivity: 52.6196 cm^3
• Polarizability: 20.431074 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false