2-(propan-2-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 234957
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(sc(nc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ncc(s1)C(=O)O)C
• InChI: InChI=1S/C7H9NO2S/c1-4(2)6-8-3-5(11-6)7(9)10/h3-4H,1-2H3,(H,9,10)
• InChIKey: FVSORVIZXIZSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(propan-2-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11208431
• PubChem SID: 164290867
• PubChem CID: 19786342

CALCULATED PROPERTIES

• Acid pKa: 3.2633169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4525168
• LogD (pH = 7.4): -1.6497682
• Log P: 1.7886478
• Molar Refractivity: 41.9488 cm^3
• Polarizability: 15.989417 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.058

Product Information

• Purity: 95%