Enclomiphene citrate - ≥98% , CAS No.7599-79-3

CAS: 7599-79-3 Cat. No.: T345380 Molecular Weight: 598.08 EC Number: 690-639-7

GRADE & PURITY ≥98%

Synonyms

Androxal | 2-[4-[(E)-2-chloranyl-1,2-diphenyl-ethenyl]phenoxy]-N,N-diethyl-ethanamine; 2-oxidanylpropane-1,2,3-tricarboxylic acid | CLOMIPHENE CITRATE | Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-, citrate, (E)- | .alpha.-Tetralone, 5-methox

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Androxal | 2-[4-[(E)-2-chloranyl-1, 2-diphenyl-ethenyl]phenoxy]-N, N-diethyl-ethanamine; 2-oxidanylpropane-1, 2, 3-tricarboxylic acid | CLOMIPHENE CITRATE | Triethylamine, 2-(p-(2-chloro-1, 2-diphenylvinyl)phenoxy)-, citrate, (E)- | .alpha.-Tetralone, 5-methox

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764122
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764122
• Canonical Smiles: CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• IUPAC Name: 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• InChIKey: PYTMYKVIJXPNBD-BTKVJIOYSA-N
• INCHI: 1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+
• Isomeric SMILES: CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• Molecular Weight: 598.08
• Reaxy-Rn: 5223439
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5223439&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Diphenylmethanes Tricarboxylic acids and derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Alpha hydroxy acids and derivatives Tertiary alcohols Trialkylamines Vinyl chlorides Chloroalkenes Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Stilbene - Diphenylmethane - Tricarboxylic acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Benzenoid - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Carboxylic acid derivative - Carboxylic acid - Ether - Hydrocarbon derivative - Alcohol - Organohalogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxide - 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: 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 598.100 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 14
• Exact Mass: 597.213 Da
• Monoisotopic Mass: 597.213 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 708.000
• 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: 2

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