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

• ChemBase ID: 807429
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: s1c(nc(c1)c1cc(ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C11H9NO3S/c1-15-8-4-2-3-7(5-8)9-6-16-10(12-9)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: OEWAXBTXGNQFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886367-33-5

CALCULATED PROPERTIES

• Acid pKa: 2.9502292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.034610305
• LogD (pH = 7.4): -0.9376679
• Log P: 2.5425708
• Molar Refractivity: 59.2272 cm^3
• Polarizability: 23.935532 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%