4-bromo-2-(tert-butoxy)-1,3-thiazole

• ChemBase ID: 804847
• Molecular Formular: C7H10BrNOS
• Molecular Mass: 236.1294
• Monoisotopic Mass: 234.96664695
• SMILES: s1c(nc(c1)Br)OC(C)(C)C
• Canonical SMILES: CC(Oc1scc(n1)Br)(C)C
• InChI: InChI=1S/C7H10BrNOS/c1-7(2,3)10-6-9-5(8)4-11-6/h4H,1-3H3
• InChIKey: AFIVHADPWRYLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1868515
• LogD (pH = 7.4): 3.1868517
• Log P: 3.1868517
• Molar Refractivity: 49.4735 cm^3
• Polarizability: 19.178988 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%