4-ethyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 57520
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: s1c(c(nc1c1ncccn1)CC)C(=O)O
• Canonical SMILES: CCc1nc(sc1C(=O)O)c1ncccn1
• InChI: InChI=1S/C10H9N3O2S/c1-2-6-7(10(14)15)16-9(13-6)8-11-4-3-5-12-8/h3-5H,2H2,1H3,(H,14,15)
• InChIKey: OZPQEAZOQIDRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-ethyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD13248677
• PubChem SID: 162062283
• PubChem CID: 46318244

CALCULATED PROPERTIES

• Acid pKa: 3.0204036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47673088
• LogD (pH = 7.4): -1.5535016
• Log P: 1.9720236
• Molar Refractivity: 79.5659 cm^3
• Polarizability: 22.001207 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false