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

• ChemBase ID: 272960
• Molecular Formular: C12H7NO3S
• Molecular Mass: 245.25388
• Monoisotopic Mass: 245.01466409
• SMILES: c1(nc(c2oc3c(c2)cccc3)sc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C12H7NO3S/c14-12(15)8-6-17-11(13-8)10-5-7-3-1-2-4-9(7)16-10/h1-6H,(H,14,15)
• InChIKey: NHGSNHLPFXYDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11102965
• PubChem SID: 164328870
• PubChem CID: 43140163

CALCULATED PROPERTIES

• Acid pKa: 3.1676788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4715987
• LogD (pH = 7.4): -0.6716205
• Log P: 2.7793665
• Molar Refractivity: 71.9708 cm^3
• Polarizability: 25.13122 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 3.699

Product Information

• Purity: 95%