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4373-34-6

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Basic Information
CAS No.: 4373-34-6
Name: AJMALICINE HYDROCHLORIDE
Molecular Structure:
Molecular Structure of 4373-34-6 (AJMALICINE HYDROCHLORIDE)
Formula: C21H24N2O3•ClH
Molecular Weight: 388.93
Synonyms: ajmalicine,monohydrochloride;Einecs 224-471-9;RAUBASINE HYDROCHLORIDE;D-YOHIMBINE;AJMALICINE HCL;AJMALICIN HCL;
Density: g/cm3
Melting Point: 275-300oC
Boiling Point: 524°Cat760mmHg
Flash Point: 270.7°C
Hazard Symbols: Xn
Risk Codes: R22; R36/37/38
Safety: Poison by ingestion and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx and HCl. See also AJMALICINE.
PSA: 54.56000
LogP: 3.91870
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Chemistry

The Molecular Structure of Ajmalicine, hydrochloride (CAS NO.4373-34-6):
Molecular Formula: C21H25ClN2O3
Molecular Weight: 388.887800 g/mol  
Nominal Mass: 388 Da
Average Mass: 388.8878 Da
Monoisotopic Mass: 388.15537 Da 
ACD/LogP: 2.88 
Polar Surface Area: 43.7Å2 
Flash Point: 270.7 °C
Enthalpy of Vaporization: 79.78 kJ/mol
Boiling Point: 524 °C at 760 mmHg
Vapour Pressure: 4.47E-11 mmHg at 25°C 
InChI: InChI=1/C21H24N2O3.ClH/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3;1H/t12-,15-,16+,19-;/m0./s1
Smiles:c12ccccc2c2c([nH]1)[C@@H]1C[C@H]3[C@H](C[N@@]1CC2)[C@@H](OC=C3C(OC)=O)C.Cl

Toxicity Data With Reference

1.    

orl-mus LDLo:50 mg/kg

     LDBU**    Langer Dissertation .(Breslow.: 1932),3.
2.    

ivn-mus LD50:56 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#00444 .

Safety Profile

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

Specification

 Ajmalicine, hydrochloride (CAS NO.4373-34-6) is also called as EINECS 224-471-9 ; Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, monohydrochloride ; Raubasine hydrochloride ; gamma-Yohimbine hydrochloride ; Ajmalicine, monohydrochloride (8CI) ; Methyl (19alpha)-16,17-didehydro-19-methyloxayohimban-16-carboxylate hydrochloride .