2-(4-bromo-3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 807523
• Molecular Formular: C11H8BrNO3S
• Molecular Mass: 314.15512
• Monoisotopic Mass: 312.94082612
• SMILES: s1c(ncc1C(=O)O)c1cc(c(cc1)Br)OC
• Canonical SMILES: COc1cc(ccc1Br)c1ncc(s1)C(=O)O
• InChI: InChI=1S/C11H8BrNO3S/c1-16-8-4-6(2-3-7(8)12)10-13-5-9(17-10)11(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: IRFYZOXAUHEIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-bromo-3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-BROMO-3-METHOXY-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2285237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8030538
• LogD (pH = 7.4): -0.38323468
• Log P: 3.0579126
• Molar Refractivity: 77.4943 cm^3
• Polarizability: 26.210478 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%