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

• ChemBase ID: 807421
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: s1c(nc(c1)c1c(cc(cc1)C)OC)C(=O)O
• Canonical SMILES: COc1cc(C)ccc1c1csc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-7-3-4-8(10(5-7)16-2)9-6-17-11(13-9)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: NIARETLOIRSXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.9491785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54712534
• LogD (pH = 7.4): -0.4243541
• Log P: 3.0559921
• Molar Refractivity: 64.2684 cm^3
• Polarizability: 25.699835 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%