N-Boc-piperidine-4-carbonitrile - ≥97% , CAS No.91419-52-2

CAS: 91419-52-2 Cat. No.: B119262 Molecular Weight: 210.27 EC Number: 624-826-1

GRADE & PURITY ≥97%

Synonyms

AC-1039 | tert-butyl 4-cyano-1-piperidinecarboxylate | Z409418784 | BCP22787 | F1915-8765 | B66757 | tert-butyl 4-cyanopiperidine-1-carboxylate | 1-Boc-4-piperidinecarbonitrile | 1-tert-butoxycarbonyl-4-cyanopiperidine | N-Boc-piperidine-4-carbonitrile, 9

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Overview

Reactant for synthesis of: Aminomethylated fluoropiperidines; Protein kinase B inhibitors; GlyT1 inhibitors;Piperidinecarboxylic acids via nitrilase-catalyzed enantioselective synthesis. Reactant for: Replacement in CB2 receptor inhibitors; Double addition reactions of methyllithium and n-butyllithium to unsaturated nitriles.

Specifications

Synonyms

AC-1039 | tert-butyl 4-cyano-1-piperidinecarboxylate | Z409418784 | BCP22787 | F1915-8765 | B66757 | tert-butyl 4-cyanopiperidine-1-carboxylate | 1-Boc-4-piperidinecarbonitrile | 1-tert-butoxycarbonyl-4-cyanopiperidine | N-Boc-piperidine-4-carbonitrile, 9

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760556
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760556
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)C#N
• IUPAC Name: tert-butyl 4-cyanopiperidine-1-carboxylate
• InChIKey: UQADQTBQNVARAP-UHFFFAOYSA-N
• INCHI: 1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)C#N
• WGK Germany: 3
• Molecular Weight: 210.27
• Reaxy-Rn: 4182694
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4182694&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Carbamic acid ester - Carbonic acid derivative - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Heat Sensitive
• Melt Point(°C): 60-63°C
• Molecular Weight: 210.270 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 210.137 Da
• Monoisotopic Mass: 210.137 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 277.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1