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

• ChemBase ID: 31832
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: c1(nc(sc1)c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1scc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: PGSGSXVGWCROPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132307-22-3
• MDL Number: MFCD01936222
• PubChem SID: 160995139
• PubChem CID: 1473790

CALCULATED PROPERTIES

• Acid pKa: 3.1771038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08341991
• LogD (pH = 7.4): -1.0649676
• Log P: 2.3848996
• Molar Refractivity: 76.1786 cm^3
• Polarizability: 25.824057 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C; 204 - 206°C
• Hydrophobicity(logP): 2.879

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%