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

• ChemBase ID: 254476
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: n1c(c2c(c(OC)ccc2)OC)scc1C(=O)O
• Canonical SMILES: COc1c(OC)cccc1c1scc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO4S/c1-16-9-5-3-4-7(10(9)17-2)11-13-8(6-18-11)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: LZGFKWQSOKFMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802194
• PubChem SID: 164310386
• PubChem CID: 17535118

CALCULATED PROPERTIES

• Acid pKa: 3.1740825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08199172
• LogD (pH = 7.4): -1.0652239
• Log P: 2.3848996
• Molar Refractivity: 76.1786 cm^3
• Polarizability: 25.832272 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.319

Product Information

• Purity: 95%