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Dopexamine hydrochloride , CAS No.86484-91-5
Basic Description
Synonyms
DTXSID40235591 | 0VN909S60Y | UNII-0VN909S60Y | FPL 60278AR | dopexamine dihydrochloride | 4-(2-((6-(Phenethylamino)hexyl)amino)ethyl)pyrocatechol dihydrochloride | AKOS005145834 | DOPEXAMINE HYDROCHLORIDE [MART.] | Q27231167 | 4-[2-[6-(2-phenylethylamino
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
Benzenediols
Intermediate Tree Nodes
Catechols
Direct Parent
Catecholamines and derivatives
Alternative Parents
Phenethylamines Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dialkylamines Organopnictogen compounds Organooxygen compounds Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Catecholamine - Phenethylamine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Secondary aliphatic amine - Secondary amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as catecholamines and derivatives. These are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution.
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
4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol;dihydrochloride
INCHI
InChI=1S/C22H32N2O2.2ClH/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19;;/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2;2*1H
InChIKey
VPDULUNRSQWWJB-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)CCNCCCCCCNCCC2=CC(=C(C=C2)O)O.Cl.Cl
Isomeric SMILES
C1=CC=C(C=C1)CCNCCCCCCNCCC2=CC(=C(C=C2)O)O.Cl.Cl
PubChem CID
68603
Molecular Weight
429.42
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
213-215° C
Molecular Weight
429.400 g/mol
XLogP3
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
13
Exact Mass
428.2 Da
Monoisotopic Mass
428.2 Da
Topological Polar Surface Area
64.500 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
334.000
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
3
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