1-Benzylpyrrolidine-3-carbonitrile oxalate - ≥97% , CAS No.1188265-21-5

CAS: 1188265-21-5 Cat. No.: B733001 Molecular Weight: 276.29 PubChem CID: 49760524

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CC1C#N)CC2=CC=CC=C2.C(=O)(C(=O)O)O
• IUPAC Name: 1-benzylpyrrolidine-3-carbonitrile;oxalic acid
• InChIKey: NLBJMBNDZZMLDI-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2.C2H2O4/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11;3-1(4)2(5)6/h1-5,12H,6-7,9-10H2;(H,3,4)(H,5,6)
• Isomeric SMILES: C1CN(CC1C#N)CC2=CC=CC=C2.C(=O)(C(=O)O)O
• PubChem CID: 49760524
• Molecular Weight: 276.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines N-alkylpyrrolidines Dicarboxylic acids and derivatives Trialkylamines Nitriles Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Dicarboxylic acid or derivatives - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Organoheterocyclic compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Cyanide - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

• Molecular Weight: 276.290 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 276.111 Da
• Monoisotopic Mass: 276.111 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 293.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3