1-(2-Cyanoethyl)piperidine - ≥98% , CAS No.3088-41-3

CAS: 3088-41-3 Cat. No.: C153871 Molecular Weight: 138.21 EC Number: 221-417-6

GRADE & PURITY ≥98%

Synonyms

InChI=1/C8H14N2/c9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H | 1-Piperidinepropanenitrile | 3-(piperidin-1-yl)propanenitrile | 3-(piperidin-1-yl)propionitrile | 3-Piperidin-1-ylpropanitrile | 3-(1-piperidino)propionitrile | 3-Piperidinopropionitrile | beta-Piperidi

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

InChI=1/C8H14N2/c9-5-4-8-10-6-2-1-3-7-10/h1-4, 6-8H | 1-Piperidinepropanenitrile | 3-(piperidin-1-yl)propanenitrile | 3-(piperidin-1-yl)propionitrile | 3-Piperidin-1-ylpropanitrile | 3-(1-piperidino)propionitrile | 3-Piperidinopropionitrile | beta-Piperidi

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182459
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182459
• Canonical Smiles: C1CCN(CC1)CCC#N
• IUPAC Name: 3-piperidin-1-ylpropanenitrile
• InChIKey: YZICFVIUVMCCOC-UHFFFAOYSA-N
• INCHI: 1S/C8H14N2/c9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H2
• Isomeric SMILES: C1CCN(CC1)CCC#N
• RTECS: TN3714000
• Molecular Weight: 138.21
• Reaxy-Rn: 107858
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107858&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Trialkylamines Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: Air Sensitive
• Flash Point(°F): 102°C(lit.)
• Flash Point(°C): 102°C(lit.)
• Boil Point(°C): 105°C/15mmHg
• Molecular Weight: 138.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 138.116 Da
• Monoisotopic Mass: 138.116 Da
• Topological Polar Surface Area: 27.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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