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

• ChemBase ID: 241023
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(c(ncs1)CC)C(=O)O
• Canonical SMILES: CCc1ncsc1C(=O)O
• InChI: InChI=1S/C6H7NO2S/c1-2-4-5(6(8)9)10-3-7-4/h3H,2H2,1H3,(H,8,9)
• InChIKey: JUJNNKYDFBHNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14553998
• PubChem SID: 164296933
• PubChem CID: 14653144

CALCULATED PROPERTIES

• Acid pKa: 3.0474067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1715463
• LogD (pH = 7.4): -2.2156107
• Log P: 1.2539669
• Molar Refractivity: 37.5251 cm^3
• Polarizability: 14.170284 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%