12-beta-Hydroxybufalin [German]

Base Information

• Chemical Name: 12-beta-Hydroxybufalin [German]
• CAS No.: 3714-45-2
• Molecular Formula: C24H34O5
• Molecular Weight: 402.531
• DSSTox Substance ID: DTXSID10958341
• Mol file: 3714-45-2.mol

Synonyms:BRN 0056390;12-beta-Hydroxybufalin [German];12-beta-Hydroxybufalin;3-beta,12-beta,14-Trihydroxy-5-beta-bufa-20,22-dienolide;5-beta-BUFA-20,22-DIENOLIDE, 3-beta,12-beta,14-TRIHYDROXY-;3714-45-2;4-18-00-02556 (Beilstein Handbook Reference);DTXSID10958341;LS-45307;3,12,14-Trihydroxybufa-20,22-dienolide

Chemical Property of 12-beta-Hydroxybufalin [German]

Chemical Property:

• Vapor Pressure: 1.12E-16mmHg at 25°C
• Melting Point: 228-229 °C
• Boiling Point: 595.8°C at 760 mmHg
• PKA: 14.50±0.70(Predicted)
• Flash Point: 203.4°C
• PSA: 90.90000
• Density: 1.289g/cm³
• LogP: 3.21270
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 402.24062418
• Heavy Atom Count: 29
• Complexity: 773

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
• Isomeric SMILES: C[C@]12CC[C@@H](C[C@H]1CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O

Technology Process of 12-beta-Hydroxybufalin [German]

There total 2 articles about 12-beta-Hydroxybufalin [German] 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:

bufalin (465-20-3,465-21-4,33766-62-0,107033-69-2) → 7β-hydroxybufalin + 12α-hydroxybufalin (852831-45-9) + 7β,12α-dihydroxybufalin (852831-46-0) + 12β-hydroxybufalin (3714-45-2)

Guidance literature:

With mycelia of Cunninghamella blakesleana AS 3.970; In ethanol; at 25 ℃; for 96h;

DOI:10.1021/np0500023

Reference yield:

bufalin (465-20-3,465-21-4,33766-62-0,107033-69-2) → 12β-hydroxybufalin (3714-45-2)

Guidance literature:

With Fusarium lini;

DOI:10.1002/hlca.19590420212

upstream raw materials:

bufalin