tert-butyl N-(5-cyanopyridin-2-yl)carbamate

• ChemBase ID: 297406
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: CC(C)(C)OC(=O)Nc1ccc(cn1)C#N
• Canonical SMILES: N#Cc1ccc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)14-9-5-4-8(6-12)7-13-9/h4-5,7H,1-3H3,(H,13,14,15)
• InChIKey: JDQQNZYKHZVLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-cyanopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-cyanopyridin-2-yl)carbamate
• Synonyms: 6-(Boc-amino)nicotinonitrile; 6-(Boc-amino)pyridine-3-carbonitrile; 2-(Boc-amino)-5-cyanopyridine; 2-(Boc-氨基)-5-氰基吡啶

Database IDs

• CAS Number: 814263-30-4
• MDL Number: MFCD07781163
• PubChem SID: 180682937
• PubChem CID: 42553119

CALCULATED PROPERTIES

• Acid pKa: 12.862494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1170874
• LogD (pH = 7.4): 2.117087
• Log P: 2.1170883
• Molar Refractivity: 60.2284 cm^3
• Polarizability: 22.38525 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P280F-P305+P351+P338

Product Information

• Purity: 97%