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

• ChemBase ID: 71908
• Molecular Formular: C8H11NO4S
• Molecular Mass: 217.24224
• Monoisotopic Mass: 217.04087884
• SMILES: c1(c(nc(s1)OCCOC)C)C(=O)O
• Canonical SMILES: COCCOc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C8H11NO4S/c1-5-6(7(10)11)14-8(9-5)13-4-3-12-2/h3-4H2,1-2H3,(H,10,11)
• InChIKey: KRYDWKOXQCAKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103791
• PubChem CID: 56763765

CALCULATED PROPERTIES

• Acid pKa: 3.0731812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3624346
• LogD (pH = 7.4): -2.4322026
• Log P: 1.0330343
• Molar Refractivity: 49.8782 cm^3
• Polarizability: 19.323383 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT