2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 241634
• Molecular Formular: C12H9NO3S
• Molecular Mass: 247.26976
• Monoisotopic Mass: 247.03031415
• SMILES: c1(sc(nc1)c1cc2c(OCC2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C12H9NO3S/c14-12(15)10-6-13-11(17-10)8-1-2-9-7(5-8)3-4-16-9/h1-2,5-6H,3-4H2,(H,14,15)
• InChIKey: IWNHLYGNTGDUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12065184
• PubChem SID: 164297544
• PubChem CID: 43804030

CALCULATED PROPERTIES

• Acid pKa: 3.2321026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.076550774
• LogD (pH = 7.4): -1.1116354
• Log P: 2.3290484
• Molar Refractivity: 73.1811 cm^3
• Polarizability: 24.320456 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.878

Product Information

• Purity: 95%