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

• ChemBase ID: 48357
• Molecular Formular: C8H9ClN4O
• Molecular Mass: 212.63626
• Monoisotopic Mass: 212.04648861
• SMILES: c1(N2CC(=O)NCC2)cc(ncn1)Cl
• Canonical SMILES: O=C1NCCN(C1)c1ncnc(c1)Cl
• InChI: InChI=1S/C8H9ClN4O/c9-6-3-7(12-5-11-6)13-2-1-10-8(14)4-13/h3,5H,1-2,4H2,(H,10,14)
• InChIKey: XXJBREJDMMDBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561823
• PubChem SID: 162053120
• PubChem CID: 53409925

CALCULATED PROPERTIES

• Acid pKa: 12.410366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2988903
• LogD (pH = 7.4): 0.29963717
• Log P: 0.29965052
• Molar Refractivity: 54.165 cm^3
• Polarizability: 19.569212 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false