(2E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid

• ChemBase ID: 252981
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: n1c(scc1/C=C/C(=O)O)C
• Canonical SMILES: Cc1nc(cs1)/C=C/C(=O)O
• InChI: InChI=1S/C7H7NO2S/c1-5-8-6(4-11-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+
• InChIKey: XLGMDBLELDJXLS-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(2-methyl-1,3-thiazol-4-yl)acrylic acid

Database IDs

• MDL Number: MFCD08691273
• PubChem SID: 164308891
• PubChem CID: 16227549

CALCULATED PROPERTIES

• Acid pKa: 3.934204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70146495
• LogD (pH = 7.4): -2.1735604
• Log P: 0.73351526
• Molar Refractivity: 42.2619 cm^3
• Polarizability: 15.806087 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.082

Product Information

• Purity: 95%