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

• ChemBase ID: 262279
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: n1(c(=O)sc(c1C)C)CC(=O)O
• Canonical SMILES: Cc1c(C)sc(=O)n1CC(=O)O
• InChI: InChI=1S/C7H9NO3S/c1-4-5(2)12-7(11)8(4)3-6(9)10/h3H2,1-2H3,(H,9,10)
• InChIKey: VFVAZHGVEQMWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041907
• PubChem SID: 164318189
• PubChem CID: 16768324

CALCULATED PROPERTIES

• Acid pKa: 3.6422708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3060441
• LogD (pH = 7.4): -2.779298
• Log P: 0.5485192
• Molar Refractivity: 47.4576 cm^3
• Polarizability: 17.569672 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.059

Product Information

• Purity: 95%