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

• ChemBase ID: 34115
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: s1c(nc(c1C(=O)O)CC)C
• Canonical SMILES: CCc1nc(sc1C(=O)O)C
• InChI: InChI=1S/C7H9NO2S/c1-3-5-6(7(9)10)11-4(2)8-5/h3H2,1-2H3,(H,9,10)
• InChIKey: VANMGYYUWZXKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119778-44-8
• MDL Number: MFCD12027007
• PubChem SID: 160997422
• PubChem CID: 14648765

CALCULATED PROPERTIES

• Acid pKa: 3.118559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.008524
• LogD (pH = 7.4): -2.0866954
• Log P: 1.2546839
• Molar Refractivity: 41.9658 cm^3
• Polarizability: 15.910924 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%