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Basic Information
CAS No.: 1178-29-6
Name: Metoserpate
Molecular Structure:
Molecular Structure of 1178-29-6 (Metoserpate)
Formula: C24H32 N2 O5 . Cl H
Molecular Weight: 465.04
Synonyms: 18-Epireserpicacid, O-methyl-, methyl ester, hydrochloride (6CI,7CI); 3b,20a-Yohimban-16b-carboxylic acid, 11,17a,18a-trimethoxy-, methyl ester, monohydrochloride (8CI);Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.;18-epi-O-Methylreserpic acid methyl ester hydrochloride; Mepiserpatehydrochloride; Methyl O-methyl-18-epi-reserpate hydrochloride; MethylO-methyl-18-epireserpate hydrochloride; Metoserpate hydrochloride; NSC 169862;Pacitran; Su 9064 hydrochloride
Boiling Point: 566.5°C at 760 mmHg
Flash Point: 296.4°C
Safety: Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx and HCl.
PSA: 73.02000
LogP: 3.67460
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Chemistry

Molecule structure of Metoserpate hydrochloride (CAS NO.1178-29-6) :

Molecular Weight: 464.98222 g/mol
Molecular Formula: C24H33ClN2O5 
Density: 1.26 g/cm3 
Boiling Point: 566.5 °C at 760 mmHg 
Flash Point: 296.4 °C
Index of Refraction: 1.607
Molar Refractivity: 117.01 cm3
Molar Volume: 338.4 cm3
Polarizability: 46.38*10-24 cm3
Surface Tension: 54.4 dyne/cm
Enthalpy of Vaporization: 85.07 kJ/mol
Vapour Pressure: 7.46E-13 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 6
Rotatable Bond Count: 5
Exact Mass: 464.2078
MonoIsotopic Mass: 464.2078
Topological Polar Surface Area: 73
Heavy Atom Count: 32
Complexity: 662
Defined Atom StereoCenter Count: 6 
Canonical SMILES: COC1CC2CN3CCC4=C(C3CC2C(C1OC)C(=O)OC)NC5=C4C=CC(=C5)OC.Cl
Isomeric SMILES: CO[C@H]1C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC)NC5=C4C=CC(=C5)OC.Cl
InChI: InChI=1S/C24H32N2O5.ClH/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14;/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3;1H/t13-,17+,19-,20+,21+,23+;/m1./s1
InChIKey of Metoserpate hydrochloride (CAS NO.1178-29-6) : RVUCXCLULXWKIQ-PKNINNMNSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:182 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 138 (1962),78.
2.    

ivn-rat LD50:21 mg/kg

     27ZQAG    Psychotropic Drugs and Related Compounds E. Usdin andD.H. Efron,2nd ed.,Washington, DC.: 1972,112.
3.    

ivn-mus LD50:24 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 138 (1962),78.
4.    

orl-bwd LD50:100 mg/kg

     AECTCV    Archives of Environmental Contamination and Toxicology. 12 (1983),355.

Safety Profile

Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx and HCl.

Specification

 Metoserpate hydrochloride (CAS NO.1178-29-6) is also called Avicalm ; Mepiserate hydrochloride ; Methoxerpate hydrochloride ; Methyl 11,17alpha,18alpha-trimethoxy-3beta,20alpha-yohimban-16beta-carboxylate monohydrochloride ; Metoserpate HCl ; NSC 169862 ; Pacitran ; SU 9064 ; 3-beta,15-alpha,20-alpha-Yohimban-16-beta-carboxylic acid, 11,17-alpha,18-alpha-trimethoxy-, methyl ester, hydrochloride ; 3beta,20alpha-Yohimban-16beta-carboxylic acid, 11,17alpha,18alpha-trimethoxy-, methyl ester, monohydrochloride (8CI) ; Yohimban-16-carboxylic acid, 11,17,18-trimethoxy-, methyl ester, monohydrochloride, (3beta,16beta,17alpha,18alpha,20alpha)- .