4-bromo-2-tert-butyl-1,3-thiazole

• ChemBase ID: 804121
• Molecular Formular: C7H10BrNS
• Molecular Mass: 220.13
• Monoisotopic Mass: 218.97173233
• SMILES: s1c(nc(c1)Br)C(C)(C)C
• Canonical SMILES: CC(c1scc(n1)Br)(C)C
• InChI: InChI=1S/C7H10BrNS/c1-7(2,3)6-9-5(8)4-10-6/h4H,1-3H3
• InChIKey: MBCNEXNLPXCWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-tert-butyl-1,3-thiazole
• IUPAC Traditional name: 4-bromo-2-tert-butyl-1,3-thiazole
• Synonyms: 2-(TERT-BUTYL)-4-BROMOTHIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5288942
• LogD (pH = 7.4): 3.5289142
• Log P: 3.5289145
• Molar Refractivity: 47.8745 cm^3
• Polarizability: 18.329882 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%