2-(piperazin-1-yl)pyridine-3-carboxamide dihydrochloride

• ChemBase ID: 55159
• Molecular Formular: C10H16Cl2N4O
• Molecular Mass: 279.16624
• Monoisotopic Mass: 278.07011651
• SMILES: C1NCCN(C1)c1ncccc1C(=O)N.Cl.Cl
• Canonical SMILES: NC(=O)c1cccnc1N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H14N4O.2ClH/c11-9(15)8-2-1-3-13-10(8)14-6-4-12-5-7-14;;/h1-3,12H,4-7H2,(H2,11,15);2*1H
• InChIKey: RKOAMAYITCGTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyridine-3-carboxamide dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)pyridine-3-carboxamide dihydrochloride
• Synonyms: 2-Piperazin-1-ylnicotinamide dihydrochloride

Database IDs

• CAS Number: 87394-64-7
• MDL Number: MFCD13857408
• PubChem SID: 162059922
• PubChem CID: 50944301

CALCULATED PROPERTIES

• Acid pKa: 13.743005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1658099
• LogD (pH = 7.4): -1.5727282
• Log P: -0.2272133
• Molar Refractivity: 58.477 cm^3
• Polarizability: 21.580397 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false