4-(6-chloropyridine-3-carbonyl)piperazin-2-one

• ChemBase ID: 274039
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: N1(C(=O)c2cnc(cc2)Cl)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C10H10ClN3O2/c11-8-2-1-7(5-13-8)10(16)14-4-3-12-9(15)6-14/h1-2,5H,3-4,6H2,(H,12,15)
• InChIKey: JCNKPSXJLOOWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloropyridine-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 4-(6-chloropyridine-3-carbonyl)piperazin-2-one
• Synonyms: 4-[(6-chloropyridin-3-yl)carbonyl]piperazin-2-one

Database IDs

• MDL Number: MFCD09803601
• PubChem SID: 164329949
• PubChem CID: 18069828

CALCULATED PROPERTIES

• Acid pKa: 12.540543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39902115
• LogD (pH = 7.4): -0.3990233
• Log P: -0.39902052
• Molar Refractivity: 59.4735 cm^3
• Polarizability: 22.16369 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.21

Product Information

• Purity: 95%