2-bromo-1-[4-methyl-2-(pyrazin-2-yl)-1,3-thiazol-5-yl]ethan-1-one

• ChemBase ID: 22216
• Molecular Formular: C10H8BrN3OS
• Molecular Mass: 298.15902
• Monoisotopic Mass: 296.95714489
• SMILES: c1cncc(n1)c1nc(c(s1)C(=O)CBr)C
• Canonical SMILES: BrCC(=O)c1sc(nc1C)c1cnccn1
• InChI: InChI=1S/C10H8BrN3OS/c1-6-9(8(15)4-11)16-10(14-6)7-5-12-2-3-13-7/h2-3,5H,4H2,1H3
• InChIKey: PQWKERRFBZJRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-methyl-2-(pyrazin-2-yl)-1,3-thiazol-5-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-methyl-2-(pyrazin-2-yl)-1,3-thiazol-5-yl]ethanone
• Synonyms: 2-Bromo-1-[4-methyl-2-(2-pyrazinyl)-1,3-thiazol-5-yl]-1-ethanone; 5-(Bromoacetyl)-4-methyl-2-pyrazin-2-yl-1,3-thiazole; 2-Bromo-1-[4-methyl-2-(2-pyrazinyl)-1,3-thiazol-5-yl]-1-ethanone

Database IDs

• CAS Number: 423768-43-8
• MDL Number: MFCD03407321
• PubChem SID: 160985523
• PubChem CID: 2776507

CALCULATED PROPERTIES

• Acid pKa: 14.012815
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1516099
• LogD (pH = 7.4): 1.1516104
• Log P: 1.1516105
• Molar Refractivity: 74.1973 cm^3
• Polarizability: 24.9541 Å^3
• Polar Surface Area: 55.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%