2-(2H-1,3-benzodioxol-5-yl)-4-(bromomethyl)-1,3-thiazole

• ChemBase ID: 810858
• Molecular Formular: C11H8BrNO2S
• Molecular Mass: 298.15572
• Monoisotopic Mass: 296.9459115
• SMILES: s1c(nc(c1)CBr)c1cc2c(OCO2)cc1
• Canonical SMILES: BrCc1csc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H8BrNO2S/c12-4-8-5-16-11(13-8)7-1-2-9-10(3-7)15-6-14-9/h1-3,5H,4,6H2
• InChIKey: KSVRGMPUUBEALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4-(bromomethyl)-1,3-thiazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4-(bromomethyl)-1,3-thiazole
• Synonyms: 2-BENZO[1,3]DIOXOL-5-YL-4-BROMOMETHYL-THIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1341178
• LogD (pH = 7.4): 3.13425
• Log P: 3.1342516
• Molar Refractivity: 74.4631 cm^3
• Polarizability: 25.460209 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%