Acolbifene Hydrochloride

Base Information

• Chemical Name: Acolbifene Hydrochloride
• CAS No.: 252555-01-4
• Molecular Formula: C29H31 N O4 . Cl H
• Molecular Weight: 494.03
• UNII: KXC7811DBY
• DSSTox Substance ID: DTXSID30948108
• Wikidata: Q27282480
• NCI Thesaurus Code: C65213
• ChEMBL ID: CHEMBL2105965
• Mol file: 252555-01-4.mol

Synonyms:Acolbifene Hydrochloride;252555-01-4;Acolbifene HCl;ACOLBIFENE (hydrochloride);SCH57068.HCl;Acolbifene Hydrochloride [USAN];EM 652.Hydrochloride;SCH57068 Hydrochloride;UNII-KXC7811DBY;KXC7811DBY;SCH57068 HCL;SCH-57068 HYDROCHLORIDE;2H-1-Benzopyran-7-ol, 3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(1-piperidinyl)ethoxy)phenyl)-, hydrochloride, (2S)-;Acolbifene hydrochloride (USAN);(S)-3-(4-Hydroxyphenyl)-4-methyl-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2H-chromen-7-ol hydrochloride;2H-1-Benzopyran-7-ol,3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidinyl)ethoxy]phenyl]-,hydrochloride (1:1), (2S)-;C29-H31-N-O4.Cl-H;SCHEMBL9979094;CHEMBL2105965;DTXSID30948108;AKOS040745472;HY-16023;MS-29171;CS-0006117;D02758;Q27282480;(2S)-3-(4-Hydroxyphenyl)-4-methyl-2-(4-(2-piperidin-1-yl-ethoxy)phenyl)-2H-chromen-7-ol;(2s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(1-piperidinyl)ethoxy)phenyl)-2h-1-benzopyran-7-ol hcl;(2S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-(4-(2-PIPERIDIN-1-YLETHOXY)PHENYL)-2H-CHROMEN-7-OL, HYDROCHLORIDE;(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol;hydrochloride

Chemical Property of Acolbifene Hydrochloride

Chemical Property:

• Vapor Pressure: 1.42E-17mmHg at 25°C
• Boiling Point: 651.5°Cat760mmHg
• Flash Point: 347.8°C
• PSA: 62.16000
• Density: 1.217g/cm³
• LogP: 6.76680
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 493.2019862
• Heavy Atom Count: 35
• Complexity: 674

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O.Cl
• Isomeric SMILES: CC1=C([C@@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O.Cl
• Recent ClinicalTrials: Acolbifene in Preventing Cancer in Premenopausal Women at High Risk of Breast Cancer

Technology Process of Acolbifene Hydrochloride

There total 2 articles about Acolbifene Hydrochloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 77.0%

(2S)-7-hydroxy-3-(4'-hydroxyphenyl)-4-methyl-2-((4''-[2'''-piperidino]ethoxy)phenyl)-2H-1-benzopyran (1S)-10-camphorsulphonic acid salt (182167-59-5) → (S)-(+)-7-hydroxy-3-(4'-hydroxyphenyl)-4-methyl-2-(4''-(2'''-piperidinoethoxy)phenyl)-2H-1-benzopyran hydrochloride (252555-01-4)

Guidance literature:

(2S)-7-hydroxy-3-(4'-hydroxyphenyl)-4-methyl-2-((4''-[2'''-piperidino]ethoxy)phenyl)-2H-1-benzopyran (1S)-10-camphorsulphonic acid salt; With sodium carbonate; N,N-dimethyl-formamide; In water; for 0.25h;

With hydrogenchloride; In ethanol; water; for 1h;

Reference yield:

Acolbifene (182167-02-8) → (S)-(+)-7-hydroxy-3-(4'-hydroxyphenyl)-4-methyl-2-(4''-(2'''-piperidinoethoxy)phenyl)-2H-1-benzopyran hydrochloride (252555-01-4)

Guidance literature:

With hydrogenchloride; In ethanol; water; for 1h;

upstream raw materials:

(2S)-7-hydroxy-3-(4'-hydroxyphenyl)-4-methyl-2-((4''-[2'''-piperidino]ethoxy)phenyl)-2H-1-benzopyran (1S)-10-camphorsulphonic acid salt

Acolbifene