1,3-diethyl 2-{[(6-methoxypyridin-3-yl)amino]methylidene}propanedioate

• ChemBase ID: 71420
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=CNc1cnc(cc1)OC)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNc1ccc(nc1)OC)C(=O)OCC
• InChI: InChI=1S/C14H18N2O5/c1-4-20-13(17)11(14(18)21-5-2)9-15-10-6-7-12(19-3)16-8-10/h6-9,15H,4-5H2,1-3H3
• InChIKey: FJDMNLFVZHBIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(6-methoxypyridin-3-yl)amino]methylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[(6-methoxypyridin-3-yl)amino]methylidene}propanedioate
• Synonyms: Diethyl 2-{[(6-methoxypyridin-3-yl)amino]methylene}malonate

Database IDs

• CAS Number: 53241-90-0
• MDL Number: MFCD08457989
• PubChem SID: 162037010
• PubChem CID: 619151

CALCULATED PROPERTIES

• Acid pKa: 10.609262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6550969
• LogD (pH = 7.4): 1.6550075
• Log P: 1.6552644
• Molar Refractivity: 76.9891 cm^3
• Polarizability: 29.18233 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%