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

• ChemBase ID: 18861
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: c1(nc(sc1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C11H9NO3S/c1-15-8-4-2-7(3-5-8)10-12-9(6-16-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: OIBLFOXWCGIRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-Methoxyphenyl)thiazole-4-carboxylic acid; 2-(4-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid; 2-(4-Methoxyphenyl)thiazole-4-carboxylic acid; 2-(4-甲氧基苯基)噻唑-4-羧酸

Database IDs

• CAS Number: 57677-80-2
• MDL Number: MFCD03791177
• PubChem SID: 160982168
• PubChem CID: 2763565

CALCULATED PROPERTIES

• Acid pKa: 3.177555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24123327
• LogD (pH = 7.4): -0.9072708
• Log P: 2.5425708
• Molar Refractivity: 69.7154 cm^3
• Polarizability: 23.275152 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C; 176 - 178 °C
• Hydrophobicity(logP): 3.163

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%; 98%