methyl 3-(2,5,6-trimethoxypyridin-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

• ChemBase ID: 102023
• Molecular Formular: C13H16N2O6
• Molecular Mass: 296.27594
• Monoisotopic Mass: 296.10083624
• SMILES: c1(c(nc(c(c1)OC)OC)OC)C1=NOC(C1)C(=O)OC
• Canonical SMILES: COC(=O)C1ON=C(C1)c1cc(OC)c(nc1OC)OC
• InChI: InChI=1S/C13H16N2O6/c1-17-9-5-7(11(18-2)14-12(9)19-3)8-6-10(21-15-8)13(16)20-4/h5,10H,6H2,1-4H3
• InChIKey: JZJKZZCXYFTQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,5,6-trimethoxypyridin-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 3-(2,5,6-trimethoxypyridin-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
• Synonyms: Methyl 3-(2,5,6-trimethoxypyridin-3-yl)-4,5-dihydroisoxazole-5-carboxylate

Database IDs

• PubChem SID: 162105687
• PubChem CID: 71300177

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1904143
• LogD (pH = 7.4): 1.190734
• Log P: 1.1907381
• Molar Refractivity: 71.3638 cm^3
• Polarizability: 27.808159 Å^3
• Polar Surface Area: 88.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%