N-(pyridin-2-yl)piperazine-1-carboxamide dihydrochloride

• ChemBase ID: 61822
• Molecular Formular: C10H16Cl2N4O
• Molecular Mass: 279.16624
• Monoisotopic Mass: 278.07011651
• SMILES: N1(CCNCC1)C(=O)Nc1ncccc1.Cl.Cl
• Canonical SMILES: O=C(N1CCNCC1)Nc1ccccn1.Cl.Cl
• InChI: InChI=1S/C10H14N4O.2ClH/c15-10(14-7-5-11-6-8-14)13-9-3-1-2-4-12-9;;/h1-4,11H,5-8H2,(H,12,13,15);2*1H
• InChIKey: BYWBBGXRONGKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-yl)piperazine-1-carboxamide dihydrochloride
• IUPAC Traditional name: N-(pyridin-2-yl)piperazine-1-carboxamide dihydrochloride
• Synonyms: Piperazine-1-carboxylic acid pyridine-2ylamide dihydrochloride

Database IDs

• MDL Number: MFCD20526331
• PubChem SID: 162027561
• PubChem CID: 56777523

CALCULATED PROPERTIES

• Acid pKa: 11.766989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1153703
• LogD (pH = 7.4): -0.39240408
• Log P: 0.16561952
• Molar Refractivity: 58.3031 cm^3
• Polarizability: 21.778687 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%