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

• ChemBase ID: 249655
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: c1(=O)n(c(cs1)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(C)csc1=O
• InChI: InChI=1S/C8H11NO3S/c1-6-5-13-8(12)9(6)4-2-3-7(10)11/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: DYRYBHFPOZKIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07311006
• PubChem SID: 164305565
• PubChem CID: 4962566

CALCULATED PROPERTIES

• Acid pKa: 4.1952696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5277479
• LogD (pH = 7.4): -2.241254
• Log P: 0.79541546
• Molar Refractivity: 51.1863 cm^3
• Polarizability: 19.39126 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 0.55

Product Information

• Purity: 95%