tert-butyl 5-cyanopyridine-2-carboxylate

• ChemBase ID: 51529
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: C(=O)(c1ncc(C#N)cc1)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc(nc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12N2O2/c1-11(2,3)15-10(14)9-5-4-8(6-12)7-13-9/h4-5,7H,1-3H3
• InChIKey: JASFKCWCINNIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-cyanopyridine-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-cyanopyridine-2-carboxylate
• Synonyms: tert-Butyl 5-cyano-2-pyridinecarboxylate

Database IDs

• MDL Number: MFCD16622797
• PubChem SID: 162056292
• PubChem CID: 51072013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8549565
• LogD (pH = 7.4): 1.8549565
• Log P: 1.8549565
• Molar Refractivity: 55.0816 cm^3
• Polarizability: 21.226011 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%