2,3-dihydro-1-benzofuran-4-carboxylic acid

• ChemBase ID: 167534
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c1ccc2c(c1C(=O)O)CCO2
• Canonical SMILES: OC(=O)c1cccc2c1CCO2
• InChI: InChI=1S/C9H8O3/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h1-3H,4-5H2,(H,10,11)
• InChIKey: CHDSHBWEGSCEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-4-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-4-carboxylic acid
• Synonyms: 2,3-Dihydro-4-benzofurancarboxylic Acid; 2,3-Dihydrobenzofuran-4-carboxylic Acid; 2,3-Dihydro-benzofuran-4-carboxylic acid

Database IDs

• CAS Number: 209256-40-6
• PubChem SID: 162261667
• PubChem CID: 18787444

CALCULATED PROPERTIES

• Acid pKa: 3.8485446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14227942
• LogD (pH = 7.4): -1.7263684
• Log P: 1.5130459
• Molar Refractivity: 43.087 cm^3
• Polarizability: 16.235886 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - D448520

Used for the preparation of oxazolidine compounds as orexin receptor antagonists.

REFERENCES

• Cai, J., et al.: Exp. Opin. Therap. Patients, 16, 631 (2006)