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tert-butyl 4-[3-(methanesulfonyloxy)propyl]piperazine-1-carboxylate hydrochloride - 97%, high purity
Basic Description
Synonyms
1630906-98-7 | tert-butyl 4-[3-(methanesulfonyloxy)propyl]piperazine-1-carboxylate hydrochloride | tert-Butyl 4-(3-((methylsulfonyl)oxy)propyl)piperazine-1-carboxylate hydrochloride | tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate;hydrochlorid
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazinanes
Subclass
Piperazines
Intermediate Tree Nodes
Piperazine carboxylic acids and derivatives
Direct Parent
Piperazine carboxylic acids
Alternative Parents
N-alkylpiperazines Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Carbamate esters Trialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Piperazine-1-carboxylic acid - N-alkylpiperazine - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Carbamic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
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
tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate;hydrochloride
INCHI
InChI=1S/C13H26N2O5S.ClH/c1-13(2,3)20-12(16)15-9-7-14(8-10-15)6-5-11-19-21(4,17)18;/h5-11H2,1-4H3;1H
InChIKey
IAYLHXGKUONMPN-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CCN(CC1)CCCOS(=O)(=O)C.Cl
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
358.880 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
7
Exact Mass
358.133 Da
Monoisotopic Mass
358.133 Da
Topological Polar Surface Area
84.500 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
430.000
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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