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

• ChemBase ID: 810967
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: N(C)c1nc(oc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CNc1coc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10N2O3/c1-12-10-5-14-11(13-10)7-2-3-8-9(4-7)16-6-15-8/h2-5,12H,6H2,1H3
• InChIKey: RPPBCVIGVUCBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-1,3-oxazol-4-amine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-1,3-oxazol-4-amine
• Synonyms: 2-BENZO[1,3]DIOXOL-5-YL-OXAZOL-4-YL-METHYLAMINE

Database IDs

• CAS Number: 885273-48-3

CALCULATED PROPERTIES

• Acid pKa: 18.183174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6303761
• LogD (pH = 7.4): 1.6303766
• Log P: 1.6303766
• Molar Refractivity: 68.1432 cm^3
• Polarizability: 22.048428 Å^3
• Polar Surface Area: 56.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%