3-bromo-[1,2]thiazolo[4,5-b]pyrazine

• ChemBase ID: 68270
• Molecular Formular: C5H2BrN3S
• Molecular Mass: 216.05848
• Monoisotopic Mass: 214.91528008
• SMILES: c12c(nccn1)snc2Br
• Canonical SMILES: Brc1nsc2c1nccn2
• InChI: InChI=1S/C5H2BrN3S/c6-4-3-5(10-9-4)8-2-1-7-3/h1-2H
• InChIKey: AFCJQWPCRDUHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-[1,2]thiazolo[4,5-b]pyrazine
• IUPAC Traditional name: 3-bromo-[1,2]thiazolo[4,5-b]pyrazine
• Synonyms: 3-Bromoisothiazolo[4,5-b]pyrazine

Database IDs

• CAS Number: 907597-26-6
• MDL Number: MFCD13193342
• PubChem SID: 162034002
• PubChem CID: 56965722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3306841
• LogD (pH = 7.4): 1.3306843
• Log P: 1.3306843
• Molar Refractivity: 41.9651 cm^3
• Polarizability: 16.279158 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%