2,5-diethyl 3-cyanopyridine-2,5-dicarboxylate

• ChemBase ID: 90769
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1c(c(cc(c1)C(=O)OCC)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)C#N)C(=O)OCC
• InChI: InChI=1S/C12H12N2O4/c1-3-17-11(15)9-5-8(6-13)10(14-7-9)12(16)18-4-2/h5,7H,3-4H2,1-2H3
• InChIKey: PZLAJLRXHFTQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl 3-cyanopyridine-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-diethyl 3-cyanopyridine-2,5-dicarboxylate
• Synonyms: 2,5-diethyl 3-cyanopyridine-2,5-dicarboxylate; 2,5-Bis(ethoxycarbonyl)nicotinonitrile; 2,5-Bis(ethoxycarbonyl)-3-cyanopyridine; Diethyl 3-cyanopyridine-2,5-dicarboxylate

Database IDs

• MDL Number: MFCD19381758
• PubChem SID: 162077500
• PubChem CID: 66545163

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5180898
• LogD (pH = 7.4): 1.5180898
• Log P: 1.5180898
• Molar Refractivity: 62.7985 cm^3
• Polarizability: 23.883995 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 53 °C; 52-53°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: >95%