4-(bromomethyl)-2-(3-methoxyphenyl)-1,3-thiazole

• ChemBase ID: 810869
• Molecular Formular: C11H10BrNOS
• Molecular Mass: 284.1722
• Monoisotopic Mass: 282.96664695
• SMILES: s1c(nc(c1)CBr)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1scc(n1)CBr
• InChI: InChI=1S/C11H10BrNOS/c1-14-10-4-2-3-8(5-10)11-13-9(6-12)7-15-11/h2-5,7H,6H2,1H3
• InChIKey: AENHTAQOWZDTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-(3-methoxyphenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(bromomethyl)-2-(3-methoxyphenyl)-1,3-thiazole
• Synonyms: 4-BROMOMETHYL-2-(3-METHOXY-PHENYL)-THIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3532262
• LogD (pH = 7.4): 3.3533454
• Log P: 3.3533468
• Molar Refractivity: 75.1594 cm^3
• Polarizability: 25.422073 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%