Chlormadinone - ≥98% , CAS No.1961-77-9

CAS: 1961-77-9 Cat. No.: C346107 Molecular Weight: 362.89 EC Number: 217-802-3

GRADE & PURITY ≥98%

Synonyms

AS-14686 | BCP16136 | Chlormadinonum | Pregna-4,6-diene-3,20-dione, 6-chloro-17-hydroxy- | UNII-SDS4N642GG | SMR004701479 | Q905012 | 6-CHLORO-6-DEHYDRO-17.ALPHA.-HYROXYPROGESTERONE | MLS006010797 | Clormadinona [INN-Spanish] | Clormadinona | Clormadinone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Chlormadinone is a compound used in reproductive research.

Chlormadinone is an antiandrogen drug. Chlormadinone combined with Tamsulosin shows greater improvement in subjective symptoms of BPH

Specifications

Synonyms

AS-14686 | BCP16136 | Chlormadinonum | Pregna-4, 6-diene-3, 20-dione, 6-chloro-17-hydroxy- | UNII-SDS4N642GG | SMR004701479 | Q905012 | 6-CHLORO-6-DEHYDRO-17.ALPHA.-HYROXYPROGESTERONE | MLS006010797 | Clormadinona [INN-Spanish] | Clormadinona | Clormadinone

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

• pKa: pKa: 12.87 (Predicted)

Names and Identifiers

• Canonical Smiles: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)O
• IUPAC Name: (8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
• InChIKey: VUHJZBBCZGVNDZ-TTYLFXKOSA-N
• INCHI: 1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1
• Isomeric SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)O
• Molecular Weight: 362.89
• Reaxy-Rn: 37825928
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37825928&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids Halogenated steroids 3-oxosteroids 17-hydroxysteroids Cyclohexenones Tertiary alcohols Alpha-hydroxy ketones Cyclic alcohols and derivatives Vinyl chlorides Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxosteroid - 6-halo-steroid - Halo-steroid - Hydroxysteroid - Oxosteroid - 17-hydroxysteroid - Cyclohexenone - Cyclic alcohol - Tertiary alcohol - Alpha-hydroxy ketone - Cyclic ketone - Ketone - Vinyl chloride - Vinyl halide - Haloalkene - Chloroalkene - Organochloride - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxygen compound - Organooxygen compound - Organic oxide - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Rattus norvegicus (775804 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

• Solubility: Soluble in methanol, chloroform, and dioxane.
• Refractive Index: n20D1.58 (Predicted)
• Boil Point(°C): ~506.7° C at 760 mmHg (Predicted)
• Melt Point(°C): 196-199° C (dec.)
• Molecular Weight: 362.900 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 362.165 Da
• Monoisotopic Mass: 362.165 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 723.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 1