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