2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 118714
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(sc(nc1C)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)
• InChIKey: HWHHZTHVYFDJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid; 2-(4-methoxyphenyl)-4-methylthiazole-5-carboxylic acid; 2-(4-Methoxyphenyl)-4-methylthiazole-5-carboxylic acid; 2-(4-甲氧基苯基)-4-甲基噻唑-5-羧酸

Database IDs

• CAS Number: 54001-16-0
• MDL Number: MFCD06857928
• PubChem SID: 162103184
• PubChem CID: 4962843

CALCULATED PROPERTIES

• Acid pKa: 3.0795026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.02550027
• LogD (pH = 7.4): -1.0446385
• Log P: 2.42053
• Molar Refractivity: 74.463 cm^3
• Polarizability: 25.030945 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Partition Coefficient: 2.428
• Hydrophobicity(logP): 2.942

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%; 97%