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

• ChemBase ID: 143837
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: Cc1c(sc(n1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C8H11NO2S/c1-4(2)7-9-5(3)6(12-7)8(10)11/h4H,1-3H3,(H,10,11)
• InChIKey: MLCHZLUFNGBRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Isopropyl-4-methyl-1,3-thiazole-5-carboxylic acid; 2-isopropyl-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 137267-29-9
• MDL Number: MFCD09864423
• PubChem SID: 162238054
• PubChem CID: 15093930

CALCULATED PROPERTIES

• Acid pKa: 3.1097152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4648416
• LogD (pH = 7.4): -1.5436087
• Log P: 1.920018
• Molar Refractivity: 46.5403 cm^3
• Polarizability: 17.731752 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H11NO2S

DETAILS

Sigma Aldrich - CBR00594

Other Notes
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