4-(2-chloropyridine-3-carbonyl)piperazin-2-one

• ChemBase ID: 48544
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: C(=O)(N1CC(=O)NCC1)c1c(nccc1)Cl
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1cccnc1Cl
• InChI: InChI=1S/C10H10ClN3O2/c11-9-7(2-1-3-13-9)10(16)14-5-4-12-8(15)6-14/h1-3H,4-6H2,(H,12,15)
• InChIKey: ZSVPFZUFQVERFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropyridine-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-chloropyridine-3-carbonyl)piperazin-2-one
• Synonyms: 4-[(2-Chloro-3-pyridinyl)carbonyl]-2-piperazinone

Database IDs

• MDL Number: MFCD09806149
• PubChem SID: 162053307
• PubChem CID: 20112596

CALCULATED PROPERTIES

• Acid pKa: 12.54981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3990218
• LogD (pH = 7.4): -0.39902326
• Log P: -0.39902052
• Molar Refractivity: 59.4735 cm^3
• Polarizability: 22.176424 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false