tert-butyl 5-cyanopyridine-3-carboxylate

• ChemBase ID: 810552
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: O(C(=O)c1cc(cnc1)C#N)C(C)(C)C
• Canonical SMILES: N#Cc1cncc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12N2O2/c1-11(2,3)15-10(14)9-4-8(5-12)6-13-7-9/h4,6-7H,1-3H3
• InChIKey: ALWNPYWALLAQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-cyanopyridine-3-carboxylate
• IUPAC Traditional name: tert-butyl 5-cyanopyridine-3-carboxylate
• Synonyms: TERT-BUTYL-5-CYANONICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6691058
• LogD (pH = 7.4): 1.6691061
• Log P: 1.6691062
• Molar Refractivity: 55.4536 cm^3
• Polarizability: 21.219887 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%