2-(2-methoxy-4-methylphenyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 807521
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: s1c(ncc1C(=O)O)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1c1ncc(s1)C(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-7-3-4-8(9(5-7)16-2)11-13-6-10(17-11)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: DHUFYOCYULNHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-methylphenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-methoxy-4-methylphenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(2-METHOXY-4-METHYL-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2200685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54114264
• LogD (pH = 7.4): -0.6398449
• Log P: 2.8025813
• Molar Refractivity: 74.9127 cm^3
• Polarizability: 25.04523 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%