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

• ChemBase ID: 59650
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H13NO4S/c1-7-11(13(15)16)19-12(14-7)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H,15,16)
• InChIKey: XLOKWLWQQDZOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(3,4-Dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid; 2-(3,4-dimethoxyphenyl)-4-methylthiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD01936223
• PubChem SID: 162064413
• PubChem CID: 1473791

CALCULATED PROPERTIES

• Acid pKa: 3.0777128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13334702
• LogD (pH = 7.4): -1.2024852
• Log P: 2.2628589
• Molar Refractivity: 80.9262 cm^3
• Polarizability: 27.577576 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.658

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%