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

• ChemBase ID: 109447
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: CCOC(=O)C(=CNc1cccc(C)n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNc1cccc(n1)C)C(=O)OCC
• InChI: InChI=1S/C14H18N2O4/c1-4-19-13(17)11(14(18)20-5-2)9-15-12-8-6-7-10(3)16-12/h6-9H,4-5H2,1-3H3,(H,15,16)
• InChIKey: IAXFBMUDERBERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(6-methylpyridin-2-yl)amino]methylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[(6-methylpyridin-2-yl)amino]methylidene}propanedioate
• Synonyms: 2-(2',2'-DICARBETHOXYVINYLAMINO)-6-METHYL PYRIDINE

Database IDs

• CAS Number: 13250-95-8
• PubChem SID: 162095241
• PubChem CID: 83264

CALCULATED PROPERTIES

• Acid pKa: 10.090581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2872787
• LogD (pH = 7.4): 1.9229101
• Log P: 1.9443058
• Molar Refractivity: 75.1174 cm^3
• Polarizability: 28.391668 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211092

MP Biomedicals Rare Chemical collection