4-(6-chloropyridin-2-yl)piperazin-2-one

• ChemBase ID: 48688
• Molecular Formular: C9H10ClN3O
• Molecular Mass: 211.6482
• Monoisotopic Mass: 211.05123964
• SMILES: n1c(N2CC(=O)NCC2)cccc1Cl
• Canonical SMILES: O=C1NCCN(C1)c1cccc(n1)Cl
• InChI: InChI=1S/C9H10ClN3O/c10-7-2-1-3-8(12-7)13-5-4-11-9(14)6-13/h1-3H,4-6H2,(H,11,14)
• InChIKey: BGTGUAQDULRNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloropyridin-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-(6-chloropyridin-2-yl)piperazin-2-one
• Synonyms: 4-(6-Chloro-2-pyridinyl)-2-piperazinone

Database IDs

• MDL Number: MFCD13561960
• PubChem SID: 162053451
• PubChem CID: 53409924

CALCULATED PROPERTIES

• Acid pKa: 12.830441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0051376
• LogD (pH = 7.4): 1.0054826
• Log P: 1.0054884
• Molar Refractivity: 55.3438 cm^3
• Polarizability: 20.403275 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