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CAS No.: | 1178-29-6 |
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Name: | Metoserpate |
Molecular Structure: | |
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 |
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
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. |
Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx and HCl.
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)- .