Product Name

  • Name

    bis(monochloroacetyl)ajmaline

  • EINECS
  • CAS No. 2552-89-8
  • Density g/cm3
  • Solubility
  • Melting Point
  • Formula C24H28 Cl2 N2 O4 . Cl H
  • Boiling Point 580.4°Cat760mmHg
  • Molecular Weight 515.90
  • Flash Point 304.8°C
  • Transport Information
  • Appearance
  • Safety Poison by subcutaneous and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS, other Ajmalines.
  • Risk Codes  3:;
  • Molecular Structure Molecular Structure of 2552-89-8 (bis(monochloroacetyl)ajmaline)
  • Hazard Symbols 3
  • Synonyms Ajmaline,bis(chloroacetate), hydrochloride (7CI); 5H-6,10:11,12a-Dimethanoindolo[3,2-b]quinolizine,ajmalan-17,21-diol deriv.; 17,21-Bis(chloroacetyl)ajmaline hydrochloride
  • PSA
  • LogP

Ajmaline, bis(chloroacetate) (ester), hydrochloride Chemical Properties

The Molecular Structure of Ajmaline, bis(chloroacetate) (ester), hydrochloride Bis(monochloroacetyl)ajmaline (CAS NO.2552-89-8):
Molecular Formula:C24H29Cl3N2O4
Molecular Weight: 515.857060 g/mol
Nominal Mass: 514 Da
Average Mass: 515.8571 Da
Monoisotopic Mass: 514.119291 Da
Classification: Drug / Therapeutic Agent
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.18
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 5.5): 144
ACD/BCF (pH 7.4): 191.91
ACD/KOC (pH 5.5): 1123.54
ACD/KOC (pH 7.4): 1497.33
Polar Surface Area: 59.08Å2 
Flash Point: 304.8 °C
Enthalpy of Vaporization: 86.82 kJ/mol
Boiling Point: 580.4 °C at 760 mmHg
Vapour Pressure: 1.82E-13 mmHg at 25°C 
InChI:InChI=1/C24H28Cl2N2O4.ClH/c1-3-12-13-8-16-21-24(14-6-4-5-7-15(14)27(21)2)9-17(20(13)22(24)31-18(29)10-25)28(16)23(12)32-19(30)11-26;/h4-7,12-13,16-17,20-23H,3,8-11H2,1-2H3;1H/t12-,13?,16-,17-,20?,21-,22+,23+,24?;/m0./s1
Smiles:O(C(CCl)=O)[C@H]1[N@@]2[C@@H]3[C@@H]4[C@@H](C[C@H]2[C@@H]2N(c5ccccc5[C@@]2([C@@H]4OC(=O)CCl)C3)C)[C@@H]1CC.Cl

Ajmaline, bis(chloroacetate) (ester), hydrochloride Toxicity Data With Reference

1.    

scu-rat LD50:389 mg/kg

     FRPSAX    Farmaco, Edizione Scientifica. 19 (1964),865.
2.    

orl-mus LD50:570 mg/kg

     FRPSAX    Farmaco, Edizione Scientifica. 19 (1964),865.
3.    

scu-mus LD50:355 mg/kg

     FRPSAX    Farmaco, Edizione Scientifica. 19 (1964),865.
4.    

ivn-mus LD50:111 mg/kg

     FRPSAX    Farmaco, Edizione Scientifica. 19 (1964),865.
5.    

ivn-gpg LDLo:149 mg/kg

     FRPSAX    Farmaco, Edizione Scientifica. 19 (1964),865.

Ajmaline, bis(chloroacetate) (ester), hydrochloride Safety Profile

Poison by subcutaneous and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS, other Ajmalines.

Ajmaline, bis(chloroacetate) (ester), hydrochloride Specification

 Ajmaline, bis(chloroacetate) (ester), hydrochloride Bis(monochloroacetyl)ajmaline (CAS NO.2552-89-8) is also called as DCAA ; Dimonochloroacetylajmaline hydrochloride ; Dimonocloroacetilajmalina cloridrato ; Dimonocloroacetilajmalina cloridrato [Italian] .

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