Ethyl 1-(2-cyanophenyl)-4-piperidinecarboxylate - ≥95% , CAS No.357670-16-7

CAS: 357670-16-7 Cat. No.: E1066725 Molecular Weight: 258.32 PubChem CID: 2764422

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCN(CC1)C2=CC=CC=C2C#N
• IUPAC Name: ethyl 1-(2-cyanophenyl)piperidine-4-carboxylate
• InChIKey: BOIQTFCTVKFARG-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O2/c1-2-19-15(18)12-7-9-17(10-8-12)14-6-4-3-5-13(14)11-16/h3-6,12H,2,7-10H2,1H3
• Isomeric SMILES: CCOC(=O)C1CCN(CC1)C2=CC=CC=C2C#N
• PubChem CID: 2764422
• Molecular Weight: 258.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Dialkylarylamines Benzonitriles Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Benzonitrile - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

• Melt Point(°C): 45-47°
• Molecular Weight: 258.320 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 258.137 Da
• Monoisotopic Mass: 258.137 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 352.000
• 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