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

• ChemBase ID: 33053
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(nc(sc1)CC)C(=O)O
• Canonical SMILES: CCc1scc(n1)C(=O)O
• InChI: InChI=1S/C6H7NO2S/c1-2-5-7-4(3-10-5)6(8)9/h3H,2H2,1H3,(H,8,9)
• InChIKey: NMBMFJUWTJAVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 769124-05-2
• MDL Number: MFCD09258842
• PubChem SID: 160996360
• PubChem CID: 25218855

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.79465854
• LogD (pH = 7.4): -1.9493855
• Log P: 1.4990724
• Molar Refractivity: 37.2182 cm^3
• Polarizability: 14.169109 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.201474
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false