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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 | Hazard Symbols | N/A | |
Synonyms |
METHYLLYCACONITINE CITRATE (MLA);METHYLLYCACONITINE CITRATE SALT HYDRATE;METHYLLYCACONITINE CITRATE;METHYLLYCACONITINE; |
Article Data | 1 |
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
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. |
A poison by subcutaneous amd intravenous routes. When heated to decomposition it emits toxic vapors of NOx.
WGK Germany: 3
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.