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

• ChemBase ID: 807423
• Molecular Formular: C11H8BrNO3S
• Molecular Mass: 314.15512
• Monoisotopic Mass: 312.94082612
• SMILES: s1c(nc(c1)c1cc(c(cc1)Br)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1Br)c1csc(n1)C(=O)O
• InChI: InChI=1S/C11H8BrNO3S/c1-16-9-4-6(2-3-7(9)12)8-5-17-10(13-8)11(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: CHMAQNZKJJQPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.9502232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80335796
• LogD (pH = 7.4): -0.1689159
• Log P: 3.3113234
• Molar Refractivity: 66.85 cm^3
• Polarizability: 26.821386 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%