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Name |
Ergocryptine |
EINECS | N/A |
CAS No. | 511-09-1 | Density | 1.38g/cm3 |
PSA | 118.21000 | LogP | 2.63490 |
Solubility | N/A | Melting Point |
152-154°C |
Formula | C32H41 N5 O5 | Boiling Point | 861.7°Cat760mmHg |
Molecular Weight | 575.708 | Flash Point | 475°C |
Transport Information | N/A | Appearance | N/A |
Safety | Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. | Risk Codes | R62 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
Ergocryptine(6CI,8CI); 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3',6',18-trionederiv.; Indolo[4,3-fg]quinoline, ergotaman-3',6',18-trione deriv.;Ergokryptine; NSC 169479; NSC 407319; a-Ergocryptine; a-Ergokryptine |
Article Data | 1 |
α-ergocryptine
Dihydroergocryptine
Conditions | Yield |
---|---|
With palladium 10% on activated carbon; hydrogen In methanol at 35℃; for 3h; Inert atmosphere; | 95% |
α-ergocryptine
Bromocriptine
Conditions | Yield |
---|---|
With bromodimethylsulfoxonium bromide In dimethyl sulfoxide for 0.166667h; Ambient temperature; | 93% |
With pyridazinium bromide; 3-bromo-6-chloro-2-methylimidazo In dichloromethane for 0.0333333h; Ambient temperature; | 75% |
With ammonium hydroxide; sodium hydroxide In dichloromethane; di-isopropyl ether; water; hydrogen bromide; dimethyl sulfoxide |
Conditions | Yield |
---|---|
With water; hydrogen bromide In dimethyl sulfoxide for 0.333333h; Product distribution; Ambient temperature; halogenation of indole alkaloids with various halogenated agents; | A 8% B 72% |
α-ergocryptine
Conditions | Yield |
---|---|
With water; bromine In tetrahydrofuran; dichloromethane for 0.0166667h; Ambient temperature; | 64% |
α-ergocryptine
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In tetrahydrofuran at -5℃; for 1h; | 51% |
Conditions | Yield |
---|---|
In methanol at 19.9℃; Rate constant; epimerization at the C-8; var. solvents, var. pH; |
Conditions | Yield |
---|---|
With ammonium hydroxide; sodium chloride In ice-water; dichloromethane; di-isopropyl ether; dimethyl sulfoxide; ethyl acetate |
Conditions | Yield |
---|---|
4.7 g (0.007243 mole, 85%) | |
4.7 g (0.007243 mole, 85%) |
Conditions | Yield |
---|---|
With ammonium hydroxide; sodium chloride In ice-water; dimethyl sulfoxide; ethyl acetate | mole, 87%) |
With ammonium hydroxide; sodium chloride In ice-water; dimethyl sulfoxide; ethyl acetate | 6.3 g (0.00967 mole, 87%) |
Molecule structure of Ergocryptine (CAS NO.511-09-1) :
Molecular Weight: 575.69844 g/mol
Molecular Formula: C32H41N5O5
Density: 1.38 g/cm3
Boiling Point: 861.7 °C at 760 mmHg
Flash Point: 475 °C
Index of Refraction: 1.68
Molar Refractivity: 157.63 cm3
Molar Volume: 416.7 cm3
Polarizability: 62.49*10-24 cm3
Surface Tension: 70.2 dyne/cm
Enthalpy of Vaporization: 131.21 kJ/mol
Vapour Pressure: 1.16E-31 mmHg at 25 °C
Storage Temp.: −20 °C
Solubility: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.3 mg/mL
XLogP3-AA: 2.7
H-Bond Donor: 3
H-Bond Acceptor: 6
Rotatable Bond Count: 5
Tautomer Count: 2
Exact Mass: 575.310769
MonoIsotopic Mass: 575.310769
Topological Polar Surface Area: 118
Heavy Atom Count: 42
Complexity: 1190
Canonical SMILES: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI: InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)
InChIKey: YDOTUXAWKBPQJW-UHFFFAOYSA-N
EINECS of Ergocryptine (CAS NO.511-09-1) : 208-121-2
1. | ivn-rbt LD50:950 µg/kg | USXXAM United States Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #3752814 . |
Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: Xn
Risk Statements: 62
R62: Risk of impaired fertility
Safety Statements: 36/37
S36/37: Wear suitable protective clothing and gloves
RIDADR: UN 1544 6.1/PG 3
WGK Germany: 3
RTECS: KE1400000
HazardClass: 6.1(b)
PackingGroup: III
Ergocryptine (CAS NO.511-09-1) is also called 12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-
3',6',18-trione ; 4-25-00-00964 (Beilstein Handbook Reference) ; BRN 0078810 ; NSC 169479 ; alpha-Ergocryptine ; alpha-Ergokryptine ; Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)- (9CI) . Ergocryptine (CAS NO.511-09-1) is an ergopeptine and one of the ergot alkaloids.