ethyl 5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylate

• ChemBase ID: 51010
• Molecular Formular: C11H11BrN2O2
• Molecular Mass: 283.12124
• Monoisotopic Mass: 282.0003896
• SMILES: n1c(c(c(c(c1C)Br)C)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(C)c(c(c1C#N)C)Br
• InChI: InChI=1S/C11H11BrN2O2/c1-4-16-11(15)10-8(5-13)6(2)9(12)7(3)14-10/h4H2,1-3H3
• InChIKey: MKISKUFLWWXQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylate
• Synonyms: 5-Bromo-4,6-dimethyl-2-(ethoxycarbonyl)nicotinonitrile; Ethyl 5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylate 95+%; Ethyl 5-bromo-3-cyano-4,6-dimethyl-2-pyridinecarboxylate

Database IDs

• MDL Number: MFCD14584830
• PubChem SID: 162055773
• PubChem CID: 49757515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.571349
• LogD (pH = 7.4): 2.571349
• Log P: 2.571349
• Molar Refractivity: 63.2801 cm^3
• Polarizability: 23.984251 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%