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N-Desmethyltamoxifen - ≥98%, high purity , CAS No.31750-48-8
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Stilbenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Stilbenes
Alternative Parents
Diphenylmethanes Phenylpropanes Phenoxy compounds Phenol ethers Alkyl aryl ethers Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Stilbene - Diphenylmethane - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ether - Secondary aliphatic amine - Secondary amine - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
External Descriptors
stilbenoid
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
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methylethanamine
INCHI
InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-
InChIKey
NYDCDZSEEAUOHN-IZHYLOQSSA-N
Smiles
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3
Isomeric SMILES
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCNC)/C3=CC=CC=C3
Alternate CAS
31750-48-8
MeSH Entry Terms
alpha-acetoxy-N-desmethyl tamoxifen;demethyltamoxifen;N-demethyltamoxifen;N-desmethyltamoxifen;N-desmethyltamoxifen citrate (1:1), (Z)-isomer
Reaxy-Rn
22636181
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22636181&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
357.500 g/mol
XLogP3
6.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
8
Exact Mass
357.209 Da
Monoisotopic Mass
357.209 Da
Topological Polar Surface Area
21.300 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
437.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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