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1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine - ≥97%, high purity , CAS No.74852-61-2
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 Aminophenyl ethers Methoxyanilines Nitrobenzenes Anisoles Dialkylarylamines Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic salts Organic oxides Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Azacycle - Organic oxoazanium - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organic cation - 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-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine
INCHI
InChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3
InChIKey
AVCKOFMRPAJEPN-UHFFFAOYSA-N
Smiles
COC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]
Isomeric SMILES
COC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]
PubChem CID
5134657
Molecular Weight
313.35
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
313.350 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
313.143 Da
Monoisotopic Mass
313.143 Da
Topological Polar Surface Area
61.500 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
377.000
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
1
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