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

• ChemBase ID: 273580
• Molecular Formular: C15H12N2O4
• Molecular Mass: 284.26678
• Monoisotopic Mass: 284.07970687
• SMILES: c1(c(c(on1)N)c1cc2c(OCO2)cc1)c1c(occ1)C
• Canonical SMILES: Nc1onc(c1c1ccc2c(c1)OCO2)c1ccoc1C
• InChI: InChI=1S/C15H12N2O4/c1-8-10(4-5-18-8)14-13(15(16)21-17-14)9-2-3-11-12(6-9)20-7-19-11/h2-6H,7,16H2,1H3
• InChIKey: GKTFOUJSWGOHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13660088
• PubChem SID: 164329490
• PubChem CID: 43336148

CALCULATED PROPERTIES

• Acid pKa: 15.818296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2414756
• LogD (pH = 7.4): 2.2414973
• Log P: 2.2414975
• Molar Refractivity: 74.7841 cm^3
• Polarizability: 30.449198 Å^3
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%