4-(2-methyl-1,3-thiazol-4-yl)butanoic acid

• ChemBase ID: 235378
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: n1c(scc1CCCC(=O)O)C
• Canonical SMILES: Cc1nc(cs1)CCCC(=O)O
• InChI: InChI=1S/C8H11NO2S/c1-6-9-7(5-12-6)3-2-4-8(10)11/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: UABSUFAXSCXNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-thiazol-4-yl)butanoic acid
• IUPAC Traditional name: 4-(2-methyl-1,3-thiazol-4-yl)butanoic acid
• Synonyms: 4-(2-methyl-1,3-thiazol-4-yl)butanoic acid

Database IDs

• MDL Number: MFCD21876638
• PubChem SID: 164291288
• PubChem CID: 57696957

CALCULATED PROPERTIES

• Acid pKa: 4.6001406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0343788
• LogD (pH = 7.4): -1.7101294
• Log P: 0.85426813
• Molar Refractivity: 45.7929 cm^3
• Polarizability: 17.81135 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%