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

• ChemBase ID: 70309
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c12c(nc(cn1ccn2)C)SC
• Canonical SMILES: CSc1nc(C)cn2c1ncc2
• InChI: InChI=1S/C8H9N3S/c1-6-5-11-4-3-9-7(11)8(10-6)12-2/h3-5H,1-2H3
• InChIKey: MUTMRESYFDVMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1094070-46-8
• MDL Number: MFCD17215754
• PubChem SID: 162036032
• PubChem CID: 56965750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89105076
• LogD (pH = 7.4): 0.89586014
• Log P: 0.8959218
• Molar Refractivity: 51.4434 cm^3
• Polarizability: 19.0706 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%