6-chloro-5-fluoro-2-(pyrazin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 93860
• Molecular Formular: C11H6ClFN4
• Molecular Mass: 248.6435432
• Monoisotopic Mass: 248.02650211
• SMILES: n1ccnc(c1)c1nc2cc(c(cc2[nH]1)Cl)F
• Canonical SMILES: Clc1cc2[nH]c(nc2cc1F)c1nccnc1
• InChI: InChI=1S/C11H6ClFN4/c12-6-3-8-9(4-7(6)13)17-11(16-8)10-5-14-1-2-15-10/h1-5H,(H,16,17)
• InChIKey: YLQWYCULENGEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-fluoro-2-(pyrazin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-6-fluoro-2-(pyrazin-2-yl)-3H-1,3-benzodiazole
• Synonyms: 2-(6-Chloro-5-fluoro-1H-benzimidazol-2-yl)pyrazine; 6-Chloro-5-fluoro-2-(pyrazin-2-yl)-1H-benzimidazole

Database IDs

• PubChem SID: 162104923
• PubChem CID: 51342029

CALCULATED PROPERTIES

• Acid pKa: 10.048631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9656518
• LogD (pH = 7.4): 1.9804679
• Log P: 1.9815264
• Molar Refractivity: 70.4055 cm^3
• Polarizability: 24.691917 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284-287°C

Safety Information

• Storage Warning: Irritant