3-(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl)propanoic acid

• ChemBase ID: 275382
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: n1(c(=O)sc(c1C)C)CCC(=O)O
• Canonical SMILES: Cc1c(C)sc(=O)n1CCC(=O)O
• InChI: InChI=1S/C8H11NO3S/c1-5-6(2)13-8(12)9(5)4-3-7(10)11/h3-4H2,1-2H3,(H,10,11)
• InChIKey: LRVYRTVQFXRLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
• Synonyms: 3-(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD09041361
• PubChem SID: 164331292
• PubChem CID: 16767927

CALCULATED PROPERTIES

• Acid pKa: 4.173565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55820304
• LogD (pH = 7.4): -2.265736
• Log P: 0.7855319
• Molar Refractivity: 52.157 cm^3
• Polarizability: 19.39244 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.62

Product Information

• Purity: 95%