1-(2-chloropyridine-3-carbonyl)-4-methylpiperazine

• ChemBase ID: 48541
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: C(=O)(c1c(nccc1)Cl)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccnc1Cl
• InChI: InChI=1S/C11H14ClN3O/c1-14-5-7-15(8-6-14)11(16)9-3-2-4-13-10(9)12/h2-4H,5-8H2,1H3
• InChIKey: OCTLIQOVHDGVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridine-3-carbonyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(2-chloropyridine-3-carbonyl)-4-methylpiperazine
• Synonyms: (2-Chloro-3-pyridinyl)(4-methyl-1-piperazinyl)-methanone

Database IDs

• CAS Number: 60597-69-5
• MDL Number: MFCD01928485
• PubChem SID: 162053304
• PubChem CID: 902085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45704687
• LogD (pH = 7.4): 0.65316874
• Log P: 0.7249072
• Molar Refractivity: 64.6891 cm^3
• Polarizability: 24.243628 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false