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6-fluoro-noradrenaline , CAS No.86820-21-5, Agonist of α 1D-adrenoceptor
Basic Description
Synonyms
4-(2-Amino-1-hydroxyethyl)-5-fluoro-1,2-benzenediol # | (+/-)-6-Fluoronorepinephrine | 5-Fluoronorepinephrine | NCGC00015118-03 | 4-(2-Amino-1-hydroxy-ethyl)-5-fluoro-benzene-1,2-diol(6-FNE) | 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-5-fluoro- | GTPL51
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of α 1D-adrenoceptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
Benzenediols
Intermediate Tree Nodes
Not available
Direct Parent
Catechols
Alternative Parents
P-fluorophenols M-fluorophenols Fluorobenzenes Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Secondary alcohols 1,2-aminoalcohols Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Catechol - 4-fluorophenol - 4-halophenol - 3-halophenol - 3-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Organic nitrogen compound - Primary aliphatic amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
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(Human)
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
4-(2-amino-1-hydroxyethyl)-5-fluorobenzene-1,2-diol
INCHI
InChI=1S/C8H10FNO3/c9-5-2-7(12)6(11)1-4(5)8(13)3-10/h1-2,8,11-13H,3,10H2
InChIKey
SBUQBFTXTZSRMH-UHFFFAOYSA-N
Smiles
NCC(c1cc(O)c(cc1F)O)O
Isomeric SMILES
C1=C(C(=CC(=C1O)O)F)C(CN)O
PubChem CID
1862
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
187.170 g/mol
XLogP3
-0.500
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
187.064 Da
Monoisotopic Mass
187.064 Da
Topological Polar Surface Area
86.700 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
169.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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