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

• ChemBase ID: 264288
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(sc(nc1)CC)C(=O)O
• Canonical SMILES: CCc1ncc(s1)C(=O)O
• InChI: InChI=1S/C6H7NO2S/c1-2-5-7-3-4(10-5)6(8)9/h3H,2H2,1H3,(H,8,9)
• InChIKey: BJGZHUDNXRHBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01760299
• PubChem SID: 164320198
• PubChem CID: 207755

CALCULATED PROPERTIES

• Acid pKa: 3.2723656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99298286
• LogD (pH = 7.4): -2.192241
• Log P: 1.1231711
• Molar Refractivity: 37.3743 cm^3
• Polarizability: 14.172827 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.659

Product Information

• Purity: 95%