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

• ChemBase ID: 810859
• Molecular Formular: C12H12BrNS
• Molecular Mass: 282.19938
• Monoisotopic Mass: 280.98738239
• SMILES: s1c(nc(c1)CBr)c1cc(c(cc1)C)C
• Canonical SMILES: BrCc1csc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H12BrNS/c1-8-3-4-10(5-9(8)2)12-14-11(6-13)7-15-12/h3-5,7H,6H2,1-2H3
• InChIKey: DQJSMXDSGISTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.537717
• LogD (pH = 7.4): 4.537859
• Log P: 4.537861
• Molar Refractivity: 78.7786 cm^3
• Polarizability: 26.368948 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%