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

• ChemBase ID: 272224
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: c1(nc(c2cocc2)sc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1cocc1
• InChI: InChI=1S/C8H5NO3S/c10-8(11)6-4-13-7(9-6)5-1-2-12-3-5/h1-4H,(H,10,11)
• InChIKey: RJBIGXLKMIWZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089531
• PubChem SID: 164328134
• PubChem CID: 50990526

CALCULATED PROPERTIES

• Acid pKa: 3.1743546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4621594
• LogD (pH = 7.4): -1.6095893
• Log P: 1.8404876
• Molar Refractivity: 55.7656 cm^3
• Polarizability: 17.71163 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%