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

• ChemBase ID: 810903
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: NCc1onc(c1)c1cc2c(OCO2)cc1
• Canonical SMILES: NCc1onc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10N2O3/c12-5-8-4-9(13-16-8)7-1-2-10-11(3-7)15-6-14-10/h1-4H,5-6,12H2
• InChIKey: PMQSXFKUYPGQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methanamine
• Synonyms: C-(3-BENZO[1,3]DIOXOL-5-YL-ISOXAZOL-5-YL)-METHYLAMINE

Database IDs

• CAS Number: 885273-58-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1210761
• LogD (pH = 7.4): 0.5504917
• Log P: 1.0398699
• Molar Refractivity: 56.382 cm^3
• Polarizability: 23.088741 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%