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Methyllycaconitine

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Name

Methyllycaconitine

EINECS N/A
CAS No. 21019-30-7 Density 1.37g/cm3
PSA 144.30000 LogP 2.03800
Solubility N/A Melting Point 128 °C
Formula C37H50N2O10 Boiling Point 804.8°Cat760mmHg
Molecular Weight 682.811 Flash Point 440.5°C
Transport Information N/A Appearance N/A
Safety A poison by subcutaneous amd intravenous routes. When heated to decomposition it emits toxic vapors of NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 21019-30-7 (METHYLLYCACONITINE CITRATE MLA:SYNTHETIC) Hazard Symbols N/A
Synonyms

METHYLLYCACONITINE CITRATE (MLA);METHYLLYCACONITINE CITRATE SALT HYDRATE;METHYLLYCACONITINE CITRATE;METHYLLYCACONITINE;

Article Data 1

Methyllycaconitine Chemical Properties

Molecule structure of Methyllycaconitine (CAS NO.21019-30-7) :

Molecular Weight: 682.8003 g/mol
Molecular Formula: C37H50N2O10 
Density: 1.37 g/cm3 
Boiling Point: 804.8 °C at 760 mmHg 
Flash Point: 440.5 °C
Index of Refraction: 1.626
Molar Refractivity: 175.7 cm3
Molar Volume: 496.2 cm3
Polarizability: 69.65*10-24 cm3
Surface Tension: 64.4 dyne/cm 
Enthalpy of Vaporization: 122.7 kJ/mol
Vapour Pressure: 2.39E-27 mmHg at 25 °C 
Storage Temp.: −20 °C
Solubility: H2O: 42 mg/mL
XLogP3-AA: 1
H-Bond Donor: 2
H-Bond Acceptor: 11
Rotatable Bond Count: 10
Tautomer Count: 4
Exact Mass: 682.346546
MonoIsotopic Mass: 682.346546
Topological Polar Surface Area: 144
Heavy Atom Count: 49
Complexity: 1380
Defined Atom StereoCenter Count: 12
Undefined Atom StereoCenter Count: 2 
Canonical SMILES: CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
Isomeric SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
InChIKey: XLTANAWLDBYGFU-ACDIZPBGSA-N
Product Categories: Acetylcholine receptor

Methyllycaconitine Toxicity Data With Reference

1.    

scu-mus LD50:31,800 µg/kg

    JAFCAU    Journal of Agricultural and Food Chemistry. 41 (1993),96.
2.    

ivn-mus LD50:3 mg/kg

    CTYAD8    Zhongcaoyao. Chinese Herbal Medicine. 15 (1984),180.

Methyllycaconitine Safety Profile

A poison by subcutaneous amd intravenous routes. When heated to decomposition it emits toxic vapors of NOx.
WGK Germany: 3

Methyllycaconitine Specification

 Methyllycaconitine (CAS NO.21019-30-7) is also called  4-21-00-04589 (Beilstein Handbook Reference) ; BRN 0076234 ; Delartine ; Delsemidine ; Lycaconitine, methyl- ; Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-, (1alpha,4(S),6beta,14alpha,16beta)- ; Aconitane-7,8-diol, 20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,14,16-tetramethoxy-, (1-alpha,4(S),6-beta,14-alpha,16-beta)- . Methyllycaconitine (CAS NO.21019-30-7) is white solid. Methyllycaconitine (CAS NO.21019-30-7) is high toxic. It is flammable by fire, heat and oxidants. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Methyllycaconitine (CAS NO.21019-30-7) separate from raw materials of food. Methyllycaconitine (MLA) is a plant alkaloid found in the larkspur, and has been identified as an antagonist of nicotinic acetylcholine receptors (nAChrs) in the muscle and brain. It is one of many alkaloids found in the larkspur, but is believed to be one of the major culprits in the poisoning of livestock in the Western United States.

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