tert-butyl N-(4-cyanopyridin-2-yl)carbamate

• ChemBase ID: 302612
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: CC(C)(C)OC(=O)Nc1cc(ccn1)C#N
• Canonical SMILES: N#Cc1ccnc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)14-9-6-8(7-12)4-5-13-9/h4-6H,1-3H3,(H,13,14,15)
• InChIKey: YDQSFIWCKUKWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-cyanopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-cyanopyridin-2-yl)carbamate
• Synonyms: 2-(Boc-amino)isonicotinonitrile; 2-(tert-Butoxycarbonylamino)-4-cyanopyridine; 2-(Boc-amino)-4-cyanopyridine; 2-(BOC-AMINO)-4-CYANOPYRIDINE; 2-(Boc-氨基)-4-氰基吡啶

Database IDs

• CAS Number: 737000-78-1
• MDL Number: MFCD03791311

CALCULATED PROPERTIES

• Acid pKa: 12.829999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1170878
• LogD (pH = 7.4): 2.1170866
• Log P: 2.1170883
• Molar Refractivity: 60.2284 cm^3
• Polarizability: 22.384453 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 175°C dec.

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%; 98%