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

• ChemBase ID: 248041
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: n1(c(=O)scc1C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(C)csc1=O
• InChI: InChI=1S/C7H9NO3S/c1-5-4-12-7(11)8(5)3-2-6(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: DXKOQSONWZQQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655502
• PubChem SID: 164303951
• PubChem CID: 2998482

CALCULATED PROPERTIES

• Acid pKa: 4.0642886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94111127
• LogD (pH = 7.4): -2.6142888
• Log P: 0.5067542
• Molar Refractivity: 46.4313 cm^3
• Polarizability: 17.56834 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.171

Product Information

• Purity: 95%