4-(4-bromo-2-methylphenyl)-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 807420
• Molecular Formular: C11H8BrNO2S
• Molecular Mass: 298.15572
• Monoisotopic Mass: 296.9459115
• SMILES: s1c(nc(c1)c1c(cc(cc1)Br)C)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)C)c1csc(n1)C(=O)O
• InChI: InChI=1S/C11H8BrNO2S/c1-6-4-7(12)2-3-8(6)9-5-16-10(13-9)11(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: XXBUTFAUCMIMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-2-methylphenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-bromo-2-methylphenyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-(4-BROMO-2-METHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.950262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4744852
• LogD (pH = 7.4): 0.5021809
• Log P: 3.9824162
• Molar Refractivity: 65.428 cm^3
• Polarizability: 25.996029 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%