2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 86349
• Molecular Formular: C12H9NO3S
• Molecular Mass: 247.26976
• Monoisotopic Mass: 247.03031415
• SMILES: n1c(c2ccc3c(c2)CCO3)scc1C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C12H9NO3S/c14-12(15)9-6-17-11(13-9)8-1-2-10-7(5-8)3-4-16-10/h1-2,5-6H,3-4H2,(H,14,15)
• InChIKey: NOUOFPSRFBTJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid 97%; 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 368869-97-0
• MDL Number: MFCD01313485
• PubChem SID: 162073465
• PubChem CID: 2742272

CALCULATED PROPERTIES

• Acid pKa: 3.1775165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2811064
• LogD (pH = 7.4): -0.867385
• Log P: 2.5824592
• Molar Refractivity: 73.025 cm^3
• Polarizability: 24.315521 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-214°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%