2-benzyl-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride - ≥97% , CAS No.111453-54-4

CAS: 111453-54-4 Cat. No.: B626905 PubChem CID: 67007853

GRADE & PURITY ≥97%

Synonyms

2-benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrochloride | 111453-54-4 | 2-benzyl-2,5-diazabicyclo[2.2.1]heptane | dihydrochloride | 1279035-15-2 | (1s,4s)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrochloride-rel | (1S,4S)-2-Benzyl-2,5-Diaza-bicyclo[2.2

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-benzyl-2, 5-diazabicyclo[2.2.1]heptane dihydrochloride | 111453-54-4 | 2-benzyl-2, 5-diazabicyclo[2.2.1]heptane | dihydrochloride | 1279035-15-2 | (1s, 4s)-2-benzyl-2, 5-diazabicyclo[2.2.1]heptane dihydrochloride-rel | (1S, 4S)-2-Benzyl-2, 5-Diaza-bicyclo[2.2

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2CNC1CN2CC3=CC=CC=C3.Cl.Cl
• IUPAC Name: 2-benzyl-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride
• InChIKey: LQADNDJRIUBIRR-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2.2ClH/c1-2-4-10(5-3-1)8-14-9-11-6-12(14)7-13-11;;/h1-5,11-13H,6-9H2;2*1H
• Isomeric SMILES: C1C2CNC1CN2CC3=CC=CC=C3.Cl.Cl
• PubChem CID: 67007853

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 N-alkylpiperazines Aralkylamines N-alkylpyrrolidines Trialkylamines Dialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Secondary aliphatic amine - Hydrochloride - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic 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: 261.190 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 260.085 Da
• Monoisotopic Mass: 260.085 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 198.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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