8'-Hydroxy-dihydroergotamine

Base Information

• Chemical Name: 8'-Hydroxy-dihydroergotamine
• CAS No.: 90650-44-5
• Molecular Formula: C33H37 N5 O6
• Molecular Weight: 599.68
• UNII: 2T3XF8853Y
• Nikkaji Number: J1.690.732D
• Mol file: 90650-44-5.mol

Synonyms:2T3XF8853Y;8'-Hydroxy-dihydroergotamine;8'-Hydroxy Dihydro Ergotamine (Mixture of Diastereomers);ERGOTAMAN-3',6',18-TRIONE, 9,10-DIHYDRO-8',12'-DIHYDROXY-2'-METHYL-5'-(PHENYLMETHYL)-, (5'.ALPHA.,10.ALPHA.)-

Chemical Property of 8'-Hydroxy-dihydroergotamine

Chemical Property:

• Boiling Point: 937.6°Cat760mmHg
• Flash Point: 520.8°C
• PSA: 138.44000
• Density: 1.5g/cm³
• LogP: 1.60410
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 599.27438392
• Heavy Atom Count: 44
• Complexity: 1200

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=O)N2C(C(=O)N3C(C2(O1)O)CCC3O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
• Isomeric SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3[C@H]([C@@]2(O1)O)CCC3O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C
• Uses: The main metabolite of Dihydroergotamine, as 5-HT1A receptor agonist in the brain. The main labelled metabolite of Dihydroergotamine, as 5-HT1A receptor agonist in the brain.

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