2,5-diethyl 3-cyano-6-cyclopropylpyridine-2,5-dicarboxylate

• ChemBase ID: 51173
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(c(nc(c(c1)C#N)C(=O)OCC)C1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C1CC1)C(=O)OCC
• InChI: InChI=1S/C15H16N2O4/c1-3-20-14(18)11-7-10(8-16)13(15(19)21-4-2)17-12(11)9-5-6-9/h7,9H,3-6H2,1-2H3
• InChIKey: KFILACIZRZVYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl 3-cyano-6-cyclopropylpyridine-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-diethyl 3-cyano-6-cyclopropylpyridine-2,5-dicarboxylate
• Synonyms: Diethyl 3-cyano-6-cyclopropyl-2,5-pyridinedicarboxylate

Database IDs

• MDL Number: MFCD16140279
• PubChem SID: 162055936
• PubChem CID: 50853223

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4292562
• LogD (pH = 7.4): 2.4292562
• Log P: 2.4292562
• Molar Refractivity: 74.7892 cm^3
• Polarizability: 28.582266 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%