2-chloro-6-(1H-imidazol-1-yl)pyrazine

• ChemBase ID: 803891
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: c1c(nc(cn1)n1cncc1)Cl
• Canonical SMILES: Clc1cncc(n1)n1cncc1
• InChI: InChI=1S/C7H5ClN4/c8-6-3-10-4-7(11-6)12-2-1-9-5-12/h1-5H
• InChIKey: HHEPEXVSWGTIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(1H-imidazol-1-yl)pyrazine
• IUPAC Traditional name: 2-chloro-6-(imidazol-1-yl)pyrazine
• Synonyms: 2-CHLORO-6-(1H-IMIDAZOL-1-YL)PYRAZINE

Database IDs

• CAS Number: 941294-48-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27986172
• LogD (pH = 7.4): 0.696499
• Log P: 0.71974486
• Molar Refractivity: 55.8722 cm^3
• Polarizability: 16.959658 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%