2-chloro-3-(piperazin-1-yl)pyrazine

• ChemBase ID: 59326
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: c1cnc(c(n1)Cl)N1CCNCC1
• Canonical SMILES: Clc1nccnc1N1CCNCC1
• InChI: InChI=1S/C8H11ClN4/c9-7-8(12-2-1-11-7)13-5-3-10-4-6-13/h1-2,10H,3-6H2
• InChIKey: YSEFEUMYRXRNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-chloro-3-(piperazin-1-yl)pyrazine
• Synonyms: 2-Chloro-3-(1-piperazinyl)pyrazine; 2-Chloro-3-piperazin-1-ylpyrazine

Database IDs

• CAS Number: 85386-99-8
• MDL Number: MFCD07787272
• PubChem SID: 162064089
• PubChem CID: 14086438

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.388238
• LogD (pH = 7.4): -0.7825674
• Log P: 0.5286958
• Molar Refractivity: 53.1078 cm^3
• Polarizability: 19.819433 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%