Dtxcid0028612

Base Information

• Chemical Name: Dtxcid0028612
• CAS No.: 50-03-3
• Molecular Formula: C23H32O6
• Molecular Weight: 404.503
• Hs Code.: 29372100
• NSC Number: 757060
• DSSTox Substance ID: DTXSID0048686
• ChEMBL ID: CHEMBL306147
• Mol file: 50-03-3.mol

Synonyms:DTXSID0048686;GNF-PF-4997;DTXCID0028612;CAS-50-03-3;NCGC00183367-01;Spectrum_000879;Spectrum2_001030;Spectrum3_000457;Spectrum4_000007;Spectrum5_000826;BSPBio_002134;KBioGR_000353;KBioSS_001359;DivK1c_000194;SPECTRUM1500338;SPBio_001219;CHEMBL306147;SCHEMBL2679809;HMS500J16;KBio1_000194;KBio2_001359;KBio2_003927;KBio2_006495;KBio3_001354;NINDS_000194;HMS1920D21;HMS2091L07;Pharmakon1600-01500338;Tox21_113074;CCG-40248;NSC757060;Tox21_113074_1;NSC-757060;IDI1_000194;NCGC00021277-04;NCGC00178800-01;SBI-0051408.P003;AB00052014_02;SR-05000001650;SR-05000001650-1;BRD-A65767837-001-02-8;BRD-A65767837-001-03-6

Chemical Property of Dtxcid0028612

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 1.08E-15mmHg at 25°C
• Melting Point: 223 °C (dec.)(lit.)
• Refractive Index: 1.572
• Boiling Point: 576.6 °C at 760 mmHg
• PKA: 12.42±0.70(Predicted)
• Flash Point: 196.2 °C
• PSA: 100.90000
• Density: 1.26 g/cm/³
• LogP: 2.35240
• Storage Temp.: 0-6°C
• Solubility.: Practically insoluble in water, slightly soluble in anhydrous ethanol and in methylene chloride
• Water Solubility.: Insoluble in water.
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 404.21988874
• Heavy Atom Count: 29
• Complexity: 786

Purity/Quality:

99%min ^*data from raw suppliers

Hydrocortisone21-Acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,T
• Statements: 63-10-45
• Safety Statements: 36/37-45-53

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
• Isomeric SMILES: CC(=O)OCC(=O)[C@]1(CCC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)CC[C@]34C)O)C)O
• Indications: For allergic, non-infectious skin diseases and a number of proliferative skin disorders. Such as dermatitis, eczema, neurodermatitis, seborrheic dermatitis and itching psychosis. Figure 1 the chemical structure formula of tetra-fluoroethane.
• Uses: Corticosteroid drugs, have anti-inflammatory, anti-allergic, anti-toxins, anti-shock effect. Hydrocortisone acetate is used to treat hemorrhoids and itching/swelling in the rectum and anus. It is used to treat certain intestinal problems (such as ulcerative colitis of the rectum and other rectal/anal inflammatory conditions).
• Clinical Use: Corticosteroid: Local inflammation of joints and soft tissue
• Drug interactions: Potentially hazardous interactions with other drugs Aldesleukin: avoid concomitant use. Antibacterials: metabolism accelerated by rifampicin; metabolism possibly inhibited by erythromycin; concentration of isoniazid possibly reduced. Anticoagulants: efficacy of coumarins and phenindione may be altered. Antiepileptics: metabolism accelerated by carbamazepine, phenobarbital, fosphenytoin, phenytoin and primidone. Antifungals: increased risk of hypokalaemia with amphotericin - avoid; metabolism possibly inhibited by itraconazole and ketoconazole. Antivirals: concentration possibly increased by ritonavir. Ciclosporin: rare reports of convulsions in patients on ciclosporin and high-dose corticosteroids. Cobicistat: concentration of hydrocortisone possibly increased - increased risk of adrenal suppression. Diuretics: enhanced hypokalaemic effects of acetazolamide, loop diuretics and thiazide diuretics. Vaccines: high dose corticosteroids can impair immune response to vaccines - avoid concomitant use with live vaccines.

Technology Process of Dtxcid0028612

There total 10 articles about Dtxcid0028612 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: 85.3%

C23H31BrO6 → Hydrocortisonacetat (50-03-3,1250-97-1,10003-35-7,53187-58-9,61376-87-2)

Guidance literature:

With hypophosphorous acid; potassium carbonate; 1,1'-azobis(1-cyanocyclohexanenitrile); In 2-methyltetrahydrofuran; water; at 70 ℃; Green chemistry;

Reference yield:

→ Hydrocortison-acetat (50-03-3,1250-97-1,10003-35-7,53187-58-9,61376-87-2)

Guidance literature:

21,21-Diiod-11β,17α-dihydroxy-pregnen-84)-dion-(3,20), H2O, AcOH-haltiges Aceton, K-Acetat;

Reference yield:

21-acetoxy-9-bromo-11β,17-dihydroxy-pregn-4-ene-3,20-dione (50733-54-5) + chromium(III) chloride (10025-73-7,16284-59-6) + zinc (7440-66-6) → hydrocortisone acetate (50-03-3)

Guidance literature:

With acetic acid; In methanol; dichloromethane; water; N,N-dimethyl-formamide; acetone;

upstream raw materials:

cortisol

acetic anhydride

21-acetoxy-9-bromo-11β,17-dihydroxy-pregn-4-ene-3,20-dione

chromium(III) chloride

Downstream raw materials:

HYDROCORTISONE

Cortisone acetate

2α,11β,17α,21-tetrahydroxy-pregn-4-en-3,20-dion

prednisolone 21-acetate

Refernces

• 1、 -. "Preparation process of hydrocortisone acetate". Paragraph 0015. . Retrieved 2017/07/06.
• 2、 Van Rheenen,Shephard. "New synthesis of cortico steroids from 17-Keto steroids: Application and stereochemical study of the unsaturated sulfoxide-sulfenate rearrangement". . p. 1582 - 1584. Retrieved 2007/10/13.