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

• ChemBase ID: 234854
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: c1(sc(nc1C)C(OC)C)C(=O)O
• Canonical SMILES: COC(c1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C8H11NO3S/c1-4-6(8(10)11)13-7(9-4)5(2)12-3/h5H,1-3H3,(H,10,11)
• InChIKey: MRPRAILKWZVBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(1-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(1-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD21938392
• PubChem SID: 164290764
• PubChem CID: 71755378

CALCULATED PROPERTIES

• Acid pKa: 3.037622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3578887
• LogD (pH = 7.4): -2.398933
• Log P: 1.0711385
• Molar Refractivity: 48.2862 cm^3
• Polarizability: 18.56106 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.937

Product Information

• Purity: 95%