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1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane - 97%, high purity , CAS No.86215-40-9
Basic Description
Synonyms
KHJRUTSPEDPIBP-UHFFFAOYSA-N | SY344142 | MB07186 | 1-(4-BROMO-PHENYL)-3-AZA-BICYCLO[3.1.0]HEXANE | 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane | 1-(4-Bromophenyl)-3-azabicyclo[3.1.0]-hexane | SY321300 | AKOS022684752 | EN300-25099577 | MFCD09261233 | DTXS
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Piperidines
Subclass
Phenylpiperidines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpiperidines
Alternative Parents
Phenylpyrrolidines Bromobenzenes Aralkylamines Aryl bromides Pyrroles Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenylpiperidine - 3-phenylpyrrolidine - Aralkylamine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Pyrrole - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organohalogen compound - Organobromide - Aromatic heteropolycyclic 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.
Names and Identifiers
IUPAC Name
1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane
INCHI
InChI=1S/C11H12BrN/c12-10-3-1-8(2-4-10)11-5-9(11)6-13-7-11/h1-4,9,13H,5-7H2
InChIKey
KHJRUTSPEDPIBP-UHFFFAOYSA-N
Smiles
C1C2C1(CNC2)C3=CC=C(C=C3)Br
Isomeric SMILES
C1C2C1(CNC2)C3=CC=C(C=C3)Br
Alternate CAS
86215-40-9
PubChem CID
12719871
Molecular Weight
238.12
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
238.120 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
237.015 Da
Monoisotopic Mass
237.015 Da
Topological Polar Surface Area
12.000 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
210.000
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
1
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