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

• ChemBase ID: 273443
• Molecular Formular: C14H10N2O4
• Molecular Mass: 270.2402
• Monoisotopic Mass: 270.06405681
• SMILES: c1(c(noc1N)c1occc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1onc(c1c1ccc2c(c1)OCO2)c1ccco1
• InChI: InChI=1S/C14H10N2O4/c15-14-12(13(16-20-14)10-2-1-5-17-10)8-3-4-9-11(6-8)19-7-18-9/h1-6H,7,15H2
• InChIKey: PTWIGYSAQUKBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12541297
• PubChem SID: 164329353
• PubChem CID: 43336150

CALCULATED PROPERTIES

• Acid pKa: 15.675993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9619354
• LogD (pH = 7.4): 1.9619374
• Log P: 1.9619374
• Molar Refractivity: 69.5119 cm^3
• Polarizability: 28.69222 Å^3
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%