6-bromo-8-(methylsulfanyl)imidazo[1,2-a]pyrazine

• ChemBase ID: 289402
• Molecular Formular: C7H6BrN3S
• Molecular Mass: 244.11164
• Monoisotopic Mass: 242.94658021
• SMILES: CSc1nc(Br)cn2ccnc12
• Canonical SMILES: CSc1nc(Br)cn2c1ncc2
• InChI: InChI=1S/C7H6BrN3S/c1-12-7-6-9-2-3-11(6)4-5(8)10-7/h2-4H,1H3
• InChIKey: HWUMJZFDFAFXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-(methylsulfanyl)imidazo[1,2-a]pyrazine
• IUPAC Traditional name: 6-bromo-8-(methylsulfanyl)imidazo[1,2-a]pyrazine
• Synonyms: 6-Bromo-8-(methylthio)imidazo[1,2-a]pyrazine

Database IDs

• CAS Number: 887475-71-0
• PubChem SID: 180674933
• PubChem CID: 53249869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7371889
• LogD (pH = 7.4): 1.7388057
• Log P: 1.7388263
• Molar Refractivity: 55.3169 cm^3
• Polarizability: 20.246681 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%