2-(5-methylfuran-2-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 257325
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: c1(nc(c2oc(cc2)C)sc1)C(=O)O
• Canonical SMILES: Cc1ccc(o1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C9H7NO3S/c1-5-2-3-7(13-5)8-10-6(4-14-8)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: YPGXXQWBQAXFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylfuran-2-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(5-methylfuran-2-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(5-methyl-2-furyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11505390
• PubChem SID: 164313235
• PubChem CID: 39869993

CALCULATED PROPERTIES

• Acid pKa: 3.1678793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3475683
• LogD (pH = 7.4): -1.4909106
• Log P: 1.96005
• Molar Refractivity: 60.7928 cm^3
• Polarizability: 19.468502 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 3.034

Product Information

• Purity: 95%