tert-butyl 2-cyanopyridine-3-carboxylate

• ChemBase ID: 810562
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: O(C(=O)c1cccnc1C#N)C(C)(C)C
• Canonical SMILES: N#Cc1ncccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12N2O2/c1-11(2,3)15-10(14)8-5-4-6-13-9(8)7-12/h4-6H,1-3H3
• InChIKey: IEELOAPOCDWITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyanopyridine-3-carboxylate
• IUPAC Traditional name: tert-butyl 2-cyanopyridine-3-carboxylate
• Synonyms: TERT-BUTYL-2-CYANONICOTINATE

Database IDs

• CAS Number: 114429-07-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.054956
• LogD (pH = 7.4): 2.0549564
• Log P: 2.0549564
• Molar Refractivity: 55.0816 cm^3
• Polarizability: 21.227125 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%