1-(2-chloropyridine-4-carbonyl)-4-methylpiperazine

• ChemBase ID: 308147
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C11H14ClN3O/c1-14-4-6-15(7-5-14)11(16)9-2-3-13-10(12)8-9/h2-3,8H,4-7H2,1H3
• InChIKey: OJSUZRNVWYHBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridine-4-carbonyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(2-chloropyridine-4-carbonyl)-4-methylpiperazine
• Synonyms: 1-(2-chloroisonicotinoyl)-4-methylpiperazine

Database IDs

• CAS Number: 612487-28-2
• MDL Number: MFCD09971273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5247508
• LogD (pH = 7.4): 0.6413278
• Log P: 0.7249072
• Molar Refractivity: 64.6891 cm^3
• Polarizability: 24.228437 Å^3
• Polar Surface Area: 36.44 Å^2