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

• ChemBase ID: 90893
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: o1cccc1c1nc(cs1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccco1
• InChI: InChI=1S/C8H5NO3S/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)
• InChIKey: HYMZKFYFRXCTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2-Furyl)-1,3-thiazole-4-carboxylic acid 97%; 2-(2-furyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 115299-13-3
• MDL Number: MFCD08235208
• PubChem SID: 162077602
• PubChem CID: 15623072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54719186
• LogD (pH = 7.4): -1.690483
• Log P: 1.7604887
• Molar Refractivity: 55.6431 cm^3
• Polarizability: 17.721224 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1677866

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%