ethyl 3-cyano-4-(dimethylamino)pyridine-2-carboxylate

• ChemBase ID: 50987
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1(c(C(=O)OCC)nccc1N(C)C)C#N
• Canonical SMILES: CCOC(=O)c1nccc(c1C#N)N(C)C
• InChI: InChI=1S/C11H13N3O2/c1-4-16-11(15)10-8(7-12)9(14(2)3)5-6-13-10/h5-6H,4H2,1-3H3
• InChIKey: HALXYCDNIMLBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-4-(dimethylamino)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-4-(dimethylamino)pyridine-2-carboxylate
• Synonyms: Ethyl 3-cyano-4-(dimethylamino)picolinate; 4-(Dimethylamino)-2-(ethoxycarbonyl)nicotinonitrile; Ethyl 3-cyano-4-(dimethylamino)pyridine-2-carboxylate 90+%; Ethyl 3-cyano-4-(dimethylamino)-2-pyridinecarboxylate

Database IDs

• MDL Number: MFCD14584812
• PubChem SID: 162055750
• PubChem CID: 49757512

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.265319
• LogD (pH = 7.4): 1.265842
• Log P: 1.2658486
• Molar Refractivity: 60.4532 cm^3
• Polarizability: 22.378557 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220 °C @ 2mBar; 220°C/1.5mm; 220°C@2mBar

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >90%