8-Benzyl-3-exo-(5-isopropyl-3-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane - ≥95% , CAS No.423165-13-3

CAS: 423165-13-3 Cat. No.: B343978 Molecular Weight: 324.47

GRADE & PURITY ≥95%

Synonyms

A872906 | exo-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane | 8-BENZYL-3-EXO-(3-ISOPROPYL-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)-8-AZABICYCLO[3.2.1]OCTANE | DTXSID50962422 | SB48660 | SCHEMBL13915685 | (1R,3s,5S)-8-Benzyl-3-(3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

A872906 | exo-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1, 2, 4-triazol-4-yl)-8-azabicyclo[3.2.1]octane | 8-BENZYL-3-EXO-(3-ISOPROPYL-5-METHYL-4H-1, 2, 4-TRIAZOL-4-YL)-8-AZABICYCLO[3.2.1]OCTANE | DTXSID50962422 | SB48660 | SCHEMBL13915685 | (1R, 3s, 5S)-8-Benzyl-3-(3

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NN=C(N1C2CC3CCC(C2)N3CC4=CC=CC=C4)C(C)C
• IUPAC Name: (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
• InChIKey: YHGHRIAZABSSGB-DFNIBXOVSA-N
• INCHI: 1S/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3/t17-,18+,19?
• Isomeric SMILES: CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC4=CC=CC=C4)C(C)C
• Molecular Weight: 324.47
• Reaxy-Rn: 13913469
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13913469&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Tropane alkaloids Phenylmethylamines Benzylamines Aralkylamines N-alkylpyrrolidines Triazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Tropane alkaloid - Benzylamine - Phenylmethylamine - Aralkylamine - Benzenoid - N-alkylpyrrolidine - Monocyclic benzene moiety - 1,2,4-triazole - Pyrrolidine - Heteroaromatic compound - Azole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 324.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 324.231 Da
• Monoisotopic Mass: 324.231 Da
• Topological Polar Surface Area: 34.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 406.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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