4-(propan-2-yl)-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 294339
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: O=C(c1nc(C(C)C)cs1)O
• Canonical SMILES: CC(c1csc(n1)C(=O)O)C
• InChI: InChI=1S/C7H9NO2S/c1-4(2)5-3-11-6(8-5)7(9)10/h3-4H,1-2H3,(H,9,10)
• InChIKey: RDWHKWXYJQUZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-isopropyl-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-Isopropylthiazole-2-carboxylic acid; 4-isopropyl-1,3-thiazole-2-carboxylic acid

Database IDs

• CAS Number: 300831-06-5
• MDL Number: MFCD09864275
• PubChem SID: 180679870
• PubChem CID: 22499307

CALCULATED PROPERTIES

• Acid pKa: 2.9589288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45916602
• LogD (pH = 7.4): -1.4373741
• Log P: 2.0420587
• Molar Refractivity: 41.7927 cm^3
• Polarizability: 15.990419 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%