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Ergocristine

Ergocristine / CAS : 511-08-0

Appearance Off white powder UN 1544
HS 29396900 DG Class 6.1(b)
Synonyms 5'-Benzyl-12'-Hydroxy-2'-Isopropyl-Ergotamane-18,3',6'-Trione; Ergocrystine; Ergotaman-3',6',18-Trione, 12'-Hydroxy-2'-(1-Methylethyl)-5'-(Phenylmethyl)-, (5'-)-
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Properties

Summary

Formula
C35H39N5O5
Molecular Mass
609.71500
Exact Mass
609.29500
PSA
118.21000
Logp
2.83150
IUPAC
(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-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
CC(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
Organic Chemical Materials > Aromatic Compounds

Chemical and Physical Properties

Melting Point
155-157ºC(lit.)
Density
1.43g/cm3
Boiling Point
912.8ºC at 760mmHg
Flash Point
505.8ºC
Appearance
Off white powder

Export information

HS Code
29396900
Export Rebate
13%
UN No.
1544
DG-Class
6.1(b)
Risk Code
R23/24/25

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