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

• ChemBase ID: 254412
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: c1(nc(sc1C)c1occc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(sc1C)c1ccco1
• InChI: InChI=1S/C9H7NO3S/c1-5-7(9(11)12)10-8(14-5)6-3-2-4-13-6/h2-4H,1H3,(H,11,12)
• InChIKey: YMBJXVRGYQUGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802169
• PubChem SID: 164310322
• PubChem CID: 15623095

CALCULATED PROPERTIES

• Acid pKa: 2.9928348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.064218506
• LogD (pH = 7.4): -1.0692743
• Log P: 2.4063494
• Molar Refractivity: 60.6994 cm^3
• Polarizability: 19.465075 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%