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

• ChemBase ID: 265736
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: n1c(csc1c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1c1scc(n1)C(=O)O
• InChI: InChI=1S/C11H9NO3S/c1-15-9-5-3-2-4-7(9)10-12-8(6-16-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: CUVKRPUNVDDPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07376334
• PubChem SID: 164321646
• PubChem CID: 15623068

CALCULATED PROPERTIES

• Acid pKa: 3.174397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23981385
• LogD (pH = 7.4): -0.9075256
• Log P: 2.5425708
• Molar Refractivity: 69.7154 cm^3
• Polarizability: 23.283504 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.383

Product Information

• Purity: 95%