2-Bromoergosine

Base Information

• Chemical Name: 2-Bromoergosine
• CAS No.: 62064-57-7
• Molecular Formula: C30H36BrN5O5
• Molecular Weight: 626.5413
• DSSTox Substance ID: DTXSID40211118
• Wikidata: Q83085979

Synonyms:2-Bromoergosine;62064-57-7;Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha)-;C30H36BrN5O5;SCHEMBL9523152;DTXSID40211118;ZHEPNHAJLHOAGI-YHGLXGIHSA-N;C30-H36-Br-N5-O5

Chemical Property of 2-Bromoergosine

Chemical Property:

• Boiling Point: 891.4°Cat760mmHg
• Flash Point: 492.9°C
• Density: 1.57g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 625.18998
• Heavy Atom Count: 41
• Complexity: 1180

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
• Isomeric SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O

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