2-chloro-6-(4-methylpiperazin-1-yl)pyrazine

• ChemBase ID: 48410
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: n1c(N2CCN(CC2)C)cncc1Cl
• Canonical SMILES: CN1CCN(CC1)c1cncc(n1)Cl
• InChI: InChI=1S/C9H13ClN4/c1-13-2-4-14(5-3-13)9-7-11-6-8(10)12-9/h6-7H,2-5H2,1H3
• InChIKey: ZMVHGTJAFGHEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(4-methylpiperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-chloro-6-(4-methylpiperazin-1-yl)pyrazine
• Synonyms: 1-(6-Chloro-2-pyrazinyl)-4-methylpiperazine

Database IDs

• CAS Number: 61655-77-4
• MDL Number: MFCD12024895
• PubChem SID: 162053173
• PubChem CID: 9920770

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8195392
• LogD (pH = 7.4): 0.6873069
• Log P: 0.91174376
• Molar Refractivity: 58.4025 cm^3
• Polarizability: 21.649183 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false