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1-Methyl-4-(2-methyl-4-nitrophenyl)piperazine - ≥95%, high purity , CAS No.681004-49-9
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazinanes
Subclass
Piperazines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines Nitrotoluenes Nitrobenzenes Aminotoluenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds N-methylpiperazines Trialkylamines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic salts Organopnictogen compounds Organic oxides Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Toluene - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Amine - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen 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-methyl-4-(2-methyl-4-nitrophenyl)piperazine
INCHI
InChI=1S/C12H17N3O2/c1-10-9-11(15(16)17)3-4-12(10)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3
InChIKey
DUUNJNHSMBYVAY-UHFFFAOYSA-N
Smiles
CC1=C(C=CC(=C1)[N+](=O)[O-])N2CCN(CC2)C
Isomeric SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])N2CCN(CC2)C
PubChem CID
18439748
Molecular Weight
235.287
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
235.280 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
235.132 Da
Monoisotopic Mass
235.132 Da
Topological Polar Surface Area
52.300 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
271.000
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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