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

• ChemBase ID: 298026
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: Cc1c(sc(n1)c1cc(cc(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)cc(c1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H13NO4S/c1-7-11(13(15)16)19-12(14-7)8-4-9(17-2)6-10(5-8)18-3/h4-6H,1-3H3,(H,15,16)
• InChIKey: QSNHDYKGPZWSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(3,4-Dimethoxyphenyl)-4-methylthiazole-5-carboxylic acid; 2-(3,4-二甲氧基苯基)-4-甲基噻唑-5-羧基

Database IDs

• MDL Number: MFCD01936223
• PubChem SID: 180683557
• PubChem CID: 43332630

CALCULATED PROPERTIES

• Acid pKa: 3.07421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13564391
• LogD (pH = 7.4): -1.2028265
• Log P: 2.2628589
• Molar Refractivity: 80.9262 cm^3
• Polarizability: 27.579784 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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-P501A

Product Information

• Purity: 97%