1-(pyridin-2-yl)piperazin-2-one dihydrochloride

• ChemBase ID: 64780
• Molecular Formular: C9H13Cl2N3O
• Molecular Mass: 250.12502
• Monoisotopic Mass: 249.04356741
• SMILES: c1cnc(cc1)N1CCNCC1=O.Cl.Cl
• Canonical SMILES: O=C1CNCCN1c1ccccn1.Cl.Cl
• InChI: InChI=1S/C9H11N3O.2ClH/c13-9-7-10-5-6-12(9)8-3-1-2-4-11-8;;/h1-4,10H,5-7H2;2*1H
• InChIKey: XOOIICJDDNDWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)piperazin-2-one dihydrochloride
• IUPAC Traditional name: 1-(pyridin-2-yl)piperazin-2-one dihydrochloride
• Synonyms: 1-Pyridin-2-yl-piperazin-2-one dihydrochloride

Database IDs

• CAS Number: 345310-98-7
• MDL Number: MFCD12827563
• PubChem SID: 162030519
• PubChem CID: 56777099

CALCULATED PROPERTIES

• Acid pKa: 17.422335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.356584
• LogD (pH = 7.4): -0.27742016
• Log P: -0.21126704
• Molar Refractivity: 48.3588 cm^3
• Polarizability: 18.79568 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%