4-(5-bromothiophen-2-yl)-2-methyl-1,3-thiazole

• ChemBase ID: 80675
• Molecular Formular: C8H6BrNS2
• Molecular Mass: 260.17394
• Monoisotopic Mass: 258.9125032
• SMILES: n1c(C)scc1c1ccc(s1)Br
• Canonical SMILES: Brc1ccc(s1)c1csc(n1)C
• InChI: InChI=1S/C8H6BrNS2/c1-5-10-6(4-11-5)7-2-3-8(9)12-7/h2-4H,1H3
• InChIKey: XQUWJKXVZUKQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromothiophen-2-yl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(5-bromothiophen-2-yl)-2-methyl-1,3-thiazole
• Synonyms: 4-(5-bromo-2-thienyl)-2-methyl-1,3-thiazole

Database IDs

• CAS Number: 352018-87-2
• MDL Number: MFCD00206629
• PubChem SID: 162067795
• PubChem CID: 2776471

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.499834
• LogD (pH = 7.4): 3.5000727
• Log P: 3.5000756
• Molar Refractivity: 54.1439 cm^3
• Polarizability: 22.336523 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%