4-methyl-2-propyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 257419
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(c(nc(s1)CCC)C)C(=O)O
• Canonical SMILES: CCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C8H11NO2S/c1-3-4-6-9-5(2)7(12-6)8(10)11/h3-4H2,1-2H3,(H,10,11)
• InChIKey: ADYWYTDCZAVNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-propyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-propyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-propyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11505426
• PubChem SID: 164313329
• PubChem CID: 13835293

CALCULATED PROPERTIES

• Acid pKa: 3.1165824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5616843
• LogD (pH = 7.4): -1.6417834
• Log P: 1.7096995
• Molar Refractivity: 46.5668 cm^3
• Polarizability: 17.731668 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.387

Product Information

• Purity: 95%