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2-(4-Methylpiperazin-1-yl)acetonitrile - ≥95%, high purity , CAS No.874-77-1
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazinanes
Subclass
Piperazines
Intermediate Tree Nodes
N-alkylpiperazines
Direct Parent
N-methylpiperazines
Alternative Parents
Trialkylamines Alpha-aminonitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
N-methylpiperazine - Alpha-aminonitrile - Tertiary aliphatic amine - Tertiary amine - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl 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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-(4-methylpiperazin-1-yl)acetonitrile
INCHI
InChI=1S/C7H13N3/c1-9-4-6-10(3-2-8)7-5-9/h3-7H2,1H3
InChIKey
XCUQQNRWWCWVOP-UHFFFAOYSA-N
Smiles
CN1CCN(CC1)CC#N
Isomeric SMILES
CN1CCN(CC1)CC#N
PubChem CID
10582860
Molecular Weight
139.202
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
139.200 g/mol
XLogP3
-0.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
139.111 Da
Monoisotopic Mass
139.111 Da
Topological Polar Surface Area
30.300 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
138.000
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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