2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 143832
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: CCc1nc(c(s1)C(=O)O)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C7H9NO2S/c1-3-5-8-4(2)6(11-5)7(9)10/h3H2,1-2H3,(H,9,10)
• InChIKey: RIJXYOPYBANALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Ethyl-4-methyl-1,3-thiazole-5-carboxylic acid; 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 113366-46-4
• MDL Number: MFCD08458316
• PubChem SID: 162238049
• PubChem CID: 13835292

CALCULATED PROPERTIES

• Acid pKa: 3.1185808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0055984
• LogD (pH = 7.4): -2.0862513
• Log P: 1.2619852
• Molar Refractivity: 41.9658 cm^3
• Polarizability: 15.911078 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H9NO2S

DETAILS

Sigma Aldrich - CBR00267

Other Notes
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Legal Information
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