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3-azabicyclo[3.2.1]octane-8-carbonitrile hydrochloride - 97%, high purity , CAS No.1788054-86-3
Discover 3-azabicyclo[3.2.1]octane-8-carbonitrile hydrochloride by Aladdin Scientific in 97% for only $3,503.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
3-Azabicyclo[3.2.1]octane-8-carbonitrile hydrochloride | 1788054-86-3 | 3-Azabicyclo[3.2.1]octane-8-carbonitrile HCl | 3-azabicyclo[3.2.1]octane-8-carbonitrile;hydrochloride | 3-Azabicyclo[3.2.1]octane-8-carbonitrile, hydrochloride (1:1) | AKOS027336967 | AS-52458 | CS
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azepanes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Azepanes
Alternative Parents
Piperidines Nitriles Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Azepane - Piperidine - Azacycle - Secondary amine - Nitrile - Carbonitrile - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen 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.
Names and Identifiers
IUPAC Name
3-azabicyclo[3.2.1]octane-8-carbonitrile;hydrochloride
INCHI
InChI=1S/C8H12N2.ClH/c9-3-8-6-1-2-7(8)5-10-4-6;/h6-8,10H,1-2,4-5H2;1H
InChIKey
BQGJZFDVZJCXCI-UHFFFAOYSA-N
Smiles
C1CC2CNCC1C2C#N.Cl
Isomeric SMILES
C1CC2CNCC1C2C#N.Cl
PubChem CID
118998008
Molecular Weight
172.655
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
172.650 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
172.077 Da
Monoisotopic Mass
172.077 Da
Topological Polar Surface Area
35.800 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
167.000
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
2
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