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Ergotoxine (8006-25-5)

Identification
Name:Ergotoxine
Synonyms:8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine,ergotoxine deriv.; Indolo[4,3-fg]quinoline, ergotoxine deriv.; Ecboline;Ergotoxin
CAS:8006-25-5
Molecular Formula: C98H119N15O15
Molecular Weight: 1747.08
InChI: InChI=1/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1
Molecular Structure: (C98H119N15O15) 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine,ergotoxine deriv.; Indolo[4,3-fg]quinoline, ergotoxine deriv...
Properties
Transport:1544
Flash Point: 477.1°C
Boiling Point: 865.2°C at 760 mmHg
Density:1.47g/cm3
Refractive index:1.722
Specification:

The Ergotoxine , its cas register number is 8006-25-5. The enthalpy of vaporization about it is 131.74 kJ/mol, vapour pressure is 6.08E-32 mmHg at 25°C . The surface tension about it is 79.9 dyne/cm . Product Categories about this chemicals are Monovalent Ion Channels; Potassium Channel Modulators; Voltage-gated Ion Channels .

The Ergotoxine is lyophilized powder. It can be used as  intermediate in organic synthesis.

This chemicals can be described computed from structure:
1) SMILES: CC(C)C1(C(=O)N2CC(=O)N3CCCC3C2(O1)O)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67C5=C4)C
2) InChI: InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1 R18 :In use, may form inflammable/explosive vapour-air mixture.

The most important thing about Ergotoxine is the toxicity, following is the form:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo intravenous 3570ng/kg (0.00357mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Handbuch der Experimentellen Pharmakologie. Vol. 6, Pg. 107, 1938.
mouse LD50 intravenous 33mg/kg (33mg/kg) BEHAVIORAL: ATAXIA

CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 "Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 285, 1948.
mouse LDLo subcutaneous 107mg/kg (107mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 176, Pg. 171, 1934.
rabbit LDLo intravenous 1500ug/kg (1.5mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Handbuch der Experimentellen Pharmakologie. Vol. 6, Pg. 104, 1938.

Packinggroup: III
Flash Point: 477.1°C
Storage Temperature: −20°C
Safety Data
 

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