4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carbonyl chloride

• ChemBase ID: 80703
• Molecular Formular: C9H6ClN3OS
• Molecular Mass: 239.68144
• Monoisotopic Mass: 238.99201051
• SMILES: n1c(c2cnccn2)sc(c1C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc(nc1C)c1cnccn1
• InChI: InChI=1S/C9H6ClN3OS/c1-5-7(8(10)14)15-9(13-5)6-4-11-2-3-12-6/h2-4H,1H3
• InChIKey: AURNSWQWQVJINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carbonyl chloride
• IUPAC Traditional name: 4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carbonyl chloride
• Synonyms: 5-(Chlorocarbonyl)-4-methyl-2-(pyrazin-2-yl)-1,3-thiazole; 2-[5-(Chlorocarbonyl)-4-methyl-1,3-thiazol-2-yl]pyrazine; 4-Methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carbonyl chloride

Database IDs

• CAS Number: 257876-11-2
• MDL Number: MFCD02681953
• PubChem SID: 162067823
• PubChem CID: 2776506

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0620354
• LogD (pH = 7.4): 1.0620364
• Log P: 1.0620365
• Molar Refractivity: 67.1725 cm^3
• Polarizability: 22.22629 Å^3
• Polar Surface Area: 55.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon