5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 282320
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: c1(c(c2cc3c(OCCO3)cc2)ocn1)C(=O)O
• Canonical SMILES: OC(=O)c1ncoc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H9NO5/c14-12(15)10-11(18-6-13-10)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5-6H,3-4H2,(H,14,15)
• InChIKey: PJPCFEAMJAQICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16426866
• PubChem SID: 180667851
• PubChem CID: 46949157

CALCULATED PROPERTIES

• Acid pKa: 3.9119978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55521536
• LogD (pH = 7.4): -2.1684282
• Log P: 1.0389295
• Molar Refractivity: 59.6227 cm^3
• Polarizability: 23.968218 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.47

Product Information

• Purity: 95%