2-[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]acetonitrile

• ChemBase ID: 115278
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: c1(onc(c1)CC#N)c1cc2c(OCO2)cc1
• Canonical SMILES: N#CCc1noc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H8N2O3/c13-4-3-9-6-11(17-14-9)8-1-2-10-12(5-8)16-7-15-10/h1-2,5-6H,3,7H2
• InChIKey: QACRJTGBJZYMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]acetonitrile
• IUPAC Traditional name: 2-[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]acetonitrile
• Synonyms: [5-(1,3-benzodioxol-5-yl)isoxazol-3-yl]acetonitrile

Database IDs

• MDL Number: MFCD11986439
• PubChem SID: 162100412
• PubChem CID: 33676784

CALCULATED PROPERTIES

• Acid pKa: 10.537381
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6097941
• LogD (pH = 7.4): 1.6094825
• Log P: 1.6097987
• Molar Refractivity: 58.1955 cm^3
• Polarizability: 23.260124 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.788

Product Information

• Purity: 95+%