Product Name

  • Name

    Aconitine hydrobromide

  • EINECS 227-910-2
  • CAS No. 6034-57-7
  • Density
  • Solubility
  • Melting Point
  • Formula C34H48BrNO11
  • Boiling Point 717.2 °C at 760 mmHg
  • Molecular Weight 726.65
  • Flash Point 387.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 6034-57-7 (Aconitine hydrobromide)
  • Hazard Symbols
  • Synonyms Aconitine hydrobromide; 8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-20-ium-14-yl benzoate bromide
  • PSA 153.45000
  • LogP 1.54410

Aconitine hydrobromide Specification

This chemical is called Aconitine hydrobromide, and its CAS registry number is 6034-57-7. With the molecular formula of C34H48BrNO11, its molecular weight is 726.65. It's a C19 norditerpenoid alkaloid (diterpenes) from the root of aconitum plants. It activates voltage-gated sodium channels. Also it has been used to induce arhythmias in experimental animals and has antiinflammatory, antineuralgic properties.

Other characteristics of the Aconitine hydrobromide can be summarised as followings: (1)ACD/LogP: 0.39; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.09; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.15; (7)ACD/KOC (pH 5.5): 19.37; (8)ACD/KOC (pH 7.4): 38.23; (9)#H bond acceptors: 12; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 117.21 Å2; (13)Flash Point: 387.6 °C; (14)Enthalpy of Vaporization: 110.03 kJ/mol; (15)Boiling Point: 717.2 °C at 760 mmHg; (16)Vapour Pressure: 1.37E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: [Br-].O=C(O[C@]46C1C(OC)[C@H]3C2([C@@H]1[NH+](CC)CC3(C(O)CC2OC)COC)[C@@H]7C[C@](O)(C(OC)C4O)C(OC(=O)c5ccccc5)[C@H]67)C
2.InChI: InChI=1/C34H47NO11.BrH/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33;/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3;1H/t19-,20?,21?,22-,23?,24?,25-,26-,27?,28?,29?,31?,32-,33?,34-;/m1./s1
3.InChIKey: QKBOPFIDNJPMBP-QXSHSMIZBC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 subcutaneous 60ug/kg (0.06mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 33, Pg. 80, 1944.
mouse LD50 intraperitoneal 428ug/kg (0.428mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.
mouse LD50 intravenous 135ug/kg (0.135mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.
 
mouse LD50 oral 2025ug/kg (2.025mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.
mouse LD50 subcutaneous 304mg/kg (304mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.

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