4-(2H-1,3-benzodioxol-5-yl)-3-(furan-3-yl)-1,2-oxazol-5-amine

• ChemBase ID: 273535
• Molecular Formular: C14H10N2O4
• Molecular Mass: 270.2402
• Monoisotopic Mass: 270.06405681
• SMILES: c1(c(noc1N)c1cocc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1onc(c1c1ccc2c(c1)OCO2)c1cocc1
• InChI: InChI=1S/C14H10N2O4/c15-14-12(13(16-20-14)9-3-4-17-6-9)8-1-2-10-11(5-8)19-7-18-10/h1-6H,7,15H2
• InChIKey: OBANOTKYWSNJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-(furan-3-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-3-(furan-3-yl)-1,2-oxazol-5-amine
• Synonyms: 4-(2H-1,3-benzodioxol-5-yl)-3-(furan-3-yl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD12541301
• PubChem SID: 164329445
• PubChem CID: 43336166

CALCULATED PROPERTIES

• Acid pKa: 15.818394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0419161
• LogD (pH = 7.4): 2.0419362
• Log P: 2.0419364
• Molar Refractivity: 69.6344 cm^3
• Polarizability: 28.685026 Å^3
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.361

Product Information

• Purity: 95%