6-(pyrrolidin-2-yl)-N-(1,3-thiazol-2-yl)pyridine-3-carboxamide hydrochloride

• ChemBase ID: 62388
• Molecular Formular: C13H15ClN4OS
• Molecular Mass: 310.8024
• Monoisotopic Mass: 310.0655098
• SMILES: N(c1nccs1)C(=O)c1cnc(C2NCCC2)cc1.Cl
• Canonical SMILES: O=C(c1ccc(nc1)C1CCCN1)Nc1nccs1.Cl
• InChI: InChI=1S/C13H14N4OS.ClH/c18-12(17-13-15-6-7-19-13)9-3-4-11(16-8-9)10-2-1-5-14-10;/h3-4,6-8,10,14H,1-2,5H2,(H,15,17,18);1H
• InChIKey: MHUBXTCRIIEIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-2-yl)-N-(1,3-thiazol-2-yl)pyridine-3-carboxamide hydrochloride
• IUPAC Traditional name: 6-(pyrrolidin-2-yl)-N-(1,3-thiazol-2-yl)pyridine-3-carboxamide hydrochloride
• Synonyms: 6-Pyrrolidin-2-yl-N-thiazol-2-yl-nicotinamide hydrochloride

Database IDs

• MDL Number: MFCD21605958
• PubChem SID: 162028127
• PubChem CID: 71298706

CALCULATED PROPERTIES

• Acid pKa: 8.764827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6636199
• LogD (pH = 7.4): -0.35167202
• Log P: 0.7459373
• Molar Refractivity: 74.1284 cm^3
• Polarizability: 28.009005 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false