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Basic Information
CAS No.: 511-09-1
Name: ALPHA-ERGOCRYPTINE
Molecular Structure:
Molecular Structure of 511-09-1 (ALPHA-ERGOCRYPTINE)
Formula: C32H41 N5 O5
Molecular Weight: 575.708
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
Density: 1.38g/cm3
Melting Point: 152-154°C
Boiling Point: 861.7°Cat760mmHg
Flash Point: 475°C
Hazard Symbols: Xn
Risk Codes: R62
Safety: Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
PSA: 118.21000
LogP: 2.63490
Related products
Synthetic route
511-09-1

α-ergocryptine

25447-66-9

Dihydroergocryptine

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In methanol at 35℃; for 3h; Inert atmosphere;95%
511-09-1

α-ergocryptine

25614-03-3

Bromocriptine

Conditions
ConditionsYield
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
511-09-1

α-ergocryptine

A

(6aR,9R)-5a-Hydroxy-7-methyl-5-oxo-4,5,5a,6,6a,7,8,9-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10aS,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide

B

25614-03-3

Bromocriptine

Conditions
ConditionsYield
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%
511-09-1

α-ergocryptine

2,3-dihydro-2-oxo-α-ergokryptine

Conditions
ConditionsYield
With water; bromine In tetrahydrofuran; dichloromethane for 0.0166667h; Ambient temperature;64%
511-09-1

α-ergocryptine

6'-Deoxo-α-ergokryptine

Conditions
ConditionsYield
With lithium aluminium tetrahydride In tetrahydrofuran at -5℃; for 1h;51%
511-09-1

α-ergocryptine

511-10-4

alpha-Ergocryptinine

Conditions
ConditionsYield
In methanol at 19.9℃; Rate constant; epimerization at the C-8; var. solvents, var. pH;
2-bromo-α-ergocryptine base

2-bromo-α-ergocryptine base

511-09-1

α-ergocryptine

Bromocriptinmesilat

2857-97-8

trimethylsilyl bromide

511-09-1

α-ergocryptine

25614-03-3

Bromocriptine

Conditions
ConditionsYield
With ammonium hydroxide; sodium chloride In ice-water; dichloromethane; di-isopropyl ether; dimethyl sulfoxide; ethyl acetate

α-ergocryptine phosphate

α-ergocryptinine base

α-ergocryptinine base

2857-97-8

trimethylsilyl bromide

511-09-1

α-ergocryptine

25614-03-3

Bromocriptine

Conditions
ConditionsYield
4.7 g (0.007243 mole, 85%)
4.7 g (0.007243 mole, 85%)
...Expand
α-ergocryptinine base

α-ergocryptinine base

2857-97-8

trimethylsilyl bromide

511-09-1

α-ergocryptine

25614-03-3

Bromocriptine

Conditions
ConditionsYield
With ammonium hydroxide; sodium chloride In ice-water; dimethyl sulfoxide; ethyl acetatemole, 87%)
With ammonium hydroxide; sodium chloride In ice-water; dimethyl sulfoxide; ethyl acetate6.3 g (0.00967 mole, 87%)
...Expand
Downstream Products
25614-03-3
25447-66-9
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Chemistry

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

Toxicity Data With Reference

1.    

ivn-rbt LD50:950 µg/kg

     USXXAM    United States Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #3752814 .

Safety Profile

Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: HarmfulXn
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 

Specification

 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.