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

• ChemBase ID: 33054
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(nc(sc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1scc(n1)C(=O)O)C
• InChI: InChI=1S/C7H9NO2S/c1-4(2)6-8-5(3-11-6)7(9)10/h3-4H,1-2H3,(H,9,10)
• InChIKey: XHYVJUUPYNCLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 234445-61-5
• MDL Number: MFCD09055228
• PubChem SID: 160996361
• PubChem CID: 22573065

CALCULATED PROPERTIES

• Acid pKa: 3.196678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25232524
• LogD (pH = 7.4): -1.4065211
• Log P: 2.0420587
• Molar Refractivity: 41.7927 cm^3
• Polarizability: 15.985642 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.258

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%