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ALPHA-ERGOCRYPTINE, an ergopeptine and a member of the ergot alkaloids, is a naturally occurring compound characterized by its pale yellow solid appearance. It is known for bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12', 2', and 5' positions, respectively, along with oxo groups at positions 3', 6', and 18. Initially referred to as ergocryptine, the term now specifically denotes ALPHA-ERGOCRYPTINE after the separation of beta-ergocryptine in 1967.

511-09-1

Basic information
1. Product Name: ALPHA-ERGOCRYPTINE
2. Synonyms: 12’-hydroxy-2’-(1-methylethyl)-5’-alpha-(2-methylpropyl)ergotaman-3’,6’,18-t;alpha-ergokryptine;ergocryptine;ALPHA-ERGOCRYPTINE;A-ergocryptine;12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione;A-ERGOCRYPTINE ERGOT ALKALOID;ERGOCRYPTINE95%,98%
3. CAS NO:511-09-1
4. Molecular Formula: C₃₂H₄₁N₅O₅
5. Molecular Weight: 575.7
6. EINECS: 208-121-2
7. Product Categories: Aromatics;Heterocycles;Impurities;Inhibitors;Intermediates & Fine Chemicals;Pharmaceuticals
8. Mol File: 511-09-1.mol
Chemical Properties
1. Melting Point: 152-154°C
2. Boiling Point: 636.59°C (rough estimate)
3. Flash Point: 475°C
4. Appearance: /
5. Density: 1.1762 (rough estimate)
6. Vapor Pressure: 1.16E-31mmHg at 25°C
7. Refractive Index: 1.7500 (estimate)
8. Storage Temp.: −20°C
9. Solubility: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.3 mg/mL
10. PKA: 9.61±0.60(Predicted)
11. Stability: Hygroscopic
12. CAS DataBase Reference: ALPHA-ERGOCRYPTINE(CAS DataBase Reference)
13. NIST Chemistry Reference: ALPHA-ERGOCRYPTINE(511-09-1)
14. EPA Substance Registry System: ALPHA-ERGOCRYPTINE(511-09-1)
Safety Data
1. Hazard Codes: Xn
2. Statements: 62
3. Safety Statements: 36/37
4. RIDADR: UN 1544 6.1/PG 3
5. WGK Germany: 3
6. RTECS: KE1400000
7. HazardClass: 6.1(b)
8. PackingGroup: III
9. Hazardous Substances Data: 511-09-1(Hazardous Substances Data)

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SDS
Synthetic route
Upstream product
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511-09-1 Suppliers

This product is a nationally controlled contraband or patented product, and the Lookchem platform doesn't provide relevant sales information.

511-09-1 Usage

Uses

ALPHA-ERGOCRYPTINE is used as an impurity in the synthesis of 2-Bromo α-Ergocryptine Mesylate (B682600) for pharmaceutical applications. This impurity plays a significant role in the development and production of various medications, contributing to their overall effectiveness and therapeutic properties.

Purification Methods

It crystallises with solvent of crystallisation, from acetone, *benzene or methanol. [Stadler et al. Helv Chim Acta 52 1549 1969, Beilstein 25 III/IV 964, 27 II 860.]

Check Digit Verification of cas no

The CAS Registry Mumber 511-09-1 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 5,1 and 1 respectively; the second part has 2 digits, 0 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 511-09:
(5*5)+(4*1)+(3*1)+(2*0)+(1*9)=41
41 % 10 = 1
So 511-09-1 is a valid CAS Registry Number.

InChI:InChI=1/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)/t20-,24-,25?,26+,31?,32?/m1/s1

511-09-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name	α-ergocryptine

1.2 Other means of identification

Product number	-
Other names	12'-hydroxy-5'

1.3 Recommended use of the chemical and restrictions on use

Identified uses	For industry use only.
Uses advised against	no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number	-
Service hours	Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:511-09-1 SDS

511-09-1Synthetic route

: 511-09-1
α-ergocryptine

: 25447-66-9
Dihydroergocryptine

Conditions

Conditions	Yield
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

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

: 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

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%

: 511-09-1
α-ergocryptine

: 2,3-dihydro-2-oxo-α-ergokryptine

Conditions

Conditions	Yield
With water; bromine In tetrahydrofuran; dichloromethane for 0.0166667h; Ambient temperature;	64%

: 511-09-1
α-ergocryptine

: 6'-Deoxo-α-ergokryptine

Conditions

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

: 511-09-1
α-ergocryptine

: 511-10-4
alpha-Ergocryptinine

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
	4.7 g (0.007243 mole, 85%)
	4.7 g (0.007243 mole, 85%)

α-ergocryptinine base: α-ergocryptinine base

: 2857-97-8
trimethylsilyl bromide

: 511-09-1
α-ergocryptine

: 25614-03-3
Bromocriptine

Conditions

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%)

: 67-56-1
methanol

: 57529-04-1
2-chloro-1,3-dithiane

: 511-09-1
α-ergocryptine

: 77528-04-2
2-(1,3-dithian-2-yl)-α-ergocryptine

Conditions

Conditions	Yield
With sodium carbonate In dichloromethane; chloroform

diispropyl ether: diispropyl ether

: 2857-97-8
trimethylsilyl bromide

: 511-09-1
α-ergocryptine

: 25614-03-3
Bromocriptine

Conditions

Conditions	Yield
With ammonium hydroxide; sodium chloride In ice-water; dichloromethane; dimethyl sulfoxide; ethyl acetate

511-09-1Upstream product

511-09-1Downstream Products

511-09-1Relevant academic research and scientific papers

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511-09-1

Basic information

Chemical Properties

Safety Data

511-09-1 Suppliers

511-09-1 Usage

Uses

Purification Methods

Check Digit Verification of cas no

511-09-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

1.Identification

1.1 GHS Product identifier

1.2 Other means of identification

1.3 Recommended use of the chemical and restrictions on use

1.4 Supplier's details

1.5 Emergency phone number

511-09-1Synthetic route

511-09-1Upstream product

511-09-1Downstream Products

511-09-1Relevant academic research and scientific papers