Pregnenolone carbonitrile

Base Information

• Chemical Name: Pregnenolone carbonitrile
• CAS No.: 1434-54-4
• Molecular Formula: C₂₂H₃₁NO₂
• Molecular Weight: 341.494
• UNII: BA9WH84QAJ
• DSSTox Substance ID: DTXSID7037262
• Nikkaji Number: J303.918H
• Wikipedia: Pregnenolone_16%CE%B1-carbonitrile
• Wikidata: Q7239909
• Pharos Ligand ID: F6KR9QLYDHFS
• Metabolomics Workbench ID: 55149
• ChEMBL ID: CHEMBL1400945
• Mol file: 1434-54-4.mol

Synonyms:16 alpha-Carbonitrile, Pregnenolone;Carbonitrile, Pregnenolone;PCN;Pregnenolone 16 alpha Carbonitrile;Pregnenolone 16 alpha-Carbonitrile;Pregnenolone Carbonitrile;Pregnenolone Carbonitrile, (3 beta)-Isomer;Pregnenolone Carbonitrile, (3 beta,16 beta)-Isomer

Chemical Property of Pregnenolone carbonitrile

Chemical Property:

• Vapor Pressure: 1.82E-12mmHg at 25°C
• Melting Point: 225-228 °C(Solv: methanol (67-56-1); benzene (71-43-2))
• Boiling Point: 508.5°Cat760mmHg
• PKA: 14.95±0.70(Predicted)
• Flash Point: 261.3°C
• PSA: 61.09000
• Density: 1.13g/cm³
• LogP: 4.26498
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 341.235479232
• Heavy Atom Count: 25
• Complexity: 673

Purity/Quality:

98%,99%, ^*data from raw suppliers

PregnenoloneCarbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C#N
• Isomeric SMILES: CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C#N
• Uses: Pregnenolone Carbonitrile is a glucocorticoid receptor antagonist that induces the expression of the CYP3A family of steroid hydroxylases and modulates sterol and bile acid biosynthesis in vivo. Pregnenolone Carbonitrile is an an activator of rat pregnane X receptor (PXR).

Technology Process of Pregnenolone carbonitrile

There total 2 articles about Pregnenolone carbonitrile 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:

sodium cyanide (143-33-9,25596-52-5) + 16-dehydropregnenolone acetate (979-02-2) → PCN (1434-54-4,95341-23-4,95403-28-4,95721-74-7)

Guidance literature:

With methanol;

DOI:10.1016/0040-4020(59)80060-0 DOI:10.1016/S0040-4020(01)82608-9

Reference yield:

→ PCN (1434-54-4,95341-23-4,95403-28-4,95721-74-7)

Guidance literature:

3β-Hydroxy-pregna-5,16-dien-20-on, KCN, Me., E., W., Erwaermen;

upstream raw materials:

sodium cyanide

16-dehydropregnenolone acetate