N-(5-methylpyridin-2-yl)pyrrolidine-2-carboxamide dihydrochloride

• ChemBase ID: 255656
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: C(=O)(Nc1ncc(cc1)C)C1NCCC1.Cl.Cl
• Canonical SMILES: O=C(C1CCCN1)Nc1ccc(cn1)C.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c1-8-4-5-10(13-7-8)14-11(15)9-3-2-6-12-9;;/h4-5,7,9,12H,2-3,6H2,1H3,(H,13,14,15);2*1H
• InChIKey: RFRZLIRVAINTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methylpyridin-2-yl)pyrrolidine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-(5-methylpyridin-2-yl)pyrrolidine-2-carboxamide dihydrochloride
• Synonyms: N-(5-methylpyridin-2-yl)pyrrolidine-2-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD09971634
• PubChem SID: 164311566
• PubChem CID: 42940506

CALCULATED PROPERTIES

• Acid pKa: 11.901107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9306355
• LogD (pH = 7.4): -0.76100045
• Log P: 1.2273669
• Molar Refractivity: 59.5394 cm^3
• Polarizability: 22.398676 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%