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

• ChemBase ID: 241052
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: c1(cc(no1)c1cc2c(OCC2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1onc(c1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C12H9NO4/c14-12(15)11-6-9(13-17-11)7-1-2-10-8(5-7)3-4-16-10/h1-2,5-6H,3-4H2,(H,14,15)
• InChIKey: YLZWIRUONYPDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12065173
• PubChem SID: 164296962
• PubChem CID: 43803992

CALCULATED PROPERTIES

• Acid pKa: 2.9246671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7001152
• LogD (pH = 7.4): -1.6522188
• Log P: 1.8306682
• Molar Refractivity: 59.1707 cm^3
• Polarizability: 23.174103 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%