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1-(3-Nitrophenyl)-Piperazine - ≥97%, high purity , CAS No.294210-79-0
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazinanes
Subclass
Piperazines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Tertiary amine - Organic nitro compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Hydrochloride - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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-(3-nitrophenyl)piperazine;hydrochloride
INCHI
InChI=1S/C10H13N3O2.ClH/c14-13(15)10-3-1-2-9(8-10)12-6-4-11-5-7-12;/h1-3,8,11H,4-7H2;1H
InChIKey
VFTSNUZGFRTULB-UHFFFAOYSA-N
Smiles
C1CN(CCN1)C2=CC(=CC=C2)[N+](=O)[O-].Cl
Isomeric SMILES
C1CN(CCN1)C2=CC(=CC=C2)[N+](=O)[O-].Cl
PubChem CID
2760215
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
243.690 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
243.077 Da
Monoisotopic Mass
243.077 Da
Topological Polar Surface Area
61.100 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
223.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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
2
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