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Ergotamine

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Ergotamine / CAS : 113-15-5

Appearance - UN 1544
HS 29396200 DG Class 6.1
Synonyms Ergotamin; Ergotaman-3‘,6‘,18-Trione, 12‘-Hydroxy-2‘-Methyl-5‘-(Phenylmethyl)-, (5‘α)-; 5'-Benzyl-12'-Hydroxy-2'-Methyl-Ergotamane-18,3',6'-Trione;Ergotaminine; Ergotaman-3',6',18-Trione,12'-Hydroxy-2'-Methyl-5'-(Phenylmethyl)-, (5'a)-; Gynergen; Ergostat
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Properties

Summary

Formula
C33H35N5O5
Molecular Mass
581.66100
Exact Mass
581.26400
PSA
118.21000
Logp
2.19540
IUPAC
(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Blood System Drugs

Chemical and Physical Properties

Melting Point
213 ~ 214 ℃(分解)
Density
1.478 g/cm³
Acidity and Basicity
alkalinity

Export information

HS Code
29396200
Export Rebate
13%
UN No.
1544
DG-Class
6.1

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