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

• ChemBase ID: 807413
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: s1c(nc(c1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C11H9NO3S/c1-15-8-4-2-7(3-5-8)9-6-16-10(12-9)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: ZYQVZIBTYDJJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 2-THIAZOLECARBOXYLIC ACID, 4-(4-METHOXYPHENYL)-

Database IDs

• CAS Number: 123971-42-6

CALCULATED PROPERTIES

• Log P: 2.5425708
• Molar Refractivity: 59.2272 cm^3
• Polarizability: 23.931717 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.950408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.034765165
• LogD (pH = 7.4): -0.93764955

PROPERTIES

Product Information

• Purity: 98%