5-Methylbatrachotoxin

Base Information

• Chemical Name: 5-Methylbatrachotoxin
• CAS No.: 23509-21-9
• Molecular Formula: C₃₂H₄₄N₂O₆
• Molecular Weight: 552.711
• DSSTox Substance ID: DTXSID00946196
• Mol file: 23509-21-9.mol

Synonyms:5-Methylbatrachotoxin;23509-21-9;BRN 1613226;Batrachotoxinin A, 20-(2,4,5-trimethylpyrrole-3-carboxylate);Batrachotoxinin A, 20-(2,4,5-trimetyl-1H-pyrrole-3-carboxylate);BATRACHOTOXININ A, 20-alpha-(2,4,5-TRIMETHYL-1H-PYRROLE-3-CARBOXYLATE);Batrachotoxinin A, 20-(2,4,5-trimethyl-1H-pyrrole-3-carboxylate);DTXSID00946196;1-(9,12-Dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl)ethyl 2,4,5-trimethyl-1H-pyrrole-3-carboxylate

Chemical Property of 5-Methylbatrachotoxin

Chemical Property:

• Vapor Pressure: 7.98E-24mmHg at 25°C
• Boiling Point: 753°Cat760mmHg
• Flash Point: 409.2°C
• PSA: 104.25000
• Density: 1.32g/cm³
• LogP: 3.79910
• XLogP3: 2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 552.31993713
• Heavy Atom Count: 40
• Complexity: 1170

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(NC(=C1C(=O)OC(C)C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C)C
• Isomeric SMILES: CC1=C(NC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C)C

Technology Process of 5-Methylbatrachotoxin

There total 2 articles about 5-Methylbatrachotoxin 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:

[3H]batrachotoxin (23509-16-2) → Batrachotoxinin A-20-(2,4,5-trimethyl-pyrrol-3-carboxylat) (23509-21-9)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. KOH / methanol; H₂O

2: aq. NaOH, ClCO₂Et / CHCl₃

With potassium hydroxide; sodium hydroxide; chloroformic acid ethyl ester; In methanol; chloroform; water;

DOI:10.1021/ja01042a042

Reference yield:

O-ethyl-carbonic 2,4,5-trimethyl-pyrrole-3-carboxylic anhydride (23529-49-9) + batrachotoxinin A (19457-37-5) → Batrachotoxinin A-20-(2,4,5-trimethyl-pyrrol-3-carboxylat) (23509-21-9)

Guidance literature:

With sodium hydroxide; chloroformic acid ethyl ester; In chloroform;

DOI:10.1021/ja01042a042

upstream raw materials:

O-ethyl-carbonic 2,4,5-trimethyl-pyrrole-3-carboxylic anhydride

batrachotoxinin A

[³H]batrachotoxin