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Anisodine hydrobromide

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Anisodine hydrobromide

CAS No. 76822-34-9 Density N/A
PSA 82.53000 LogP 0.91810
Solubility N/A Melting Point N/A
Formula C17H22BrNO5 Boiling Point 495 °C at 760 mmHg
Molecular Weight 400.27 Flash Point 253.2 °C
Transport Information UN 1544 Appearance White crystals or crystalline powder
Safety 26-36 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 76822-34-9 (Anisodine hydrobromide) Hazard Symbols HarmfulXn



Anisodine hydrobromide Specification

The Anisodine hydrobromide, with the CAS registry number of 76822-34-9, is also known as 3-Alpha-(2’,3’-dihydroxy-2’-phenylpropionyloxy)-6-beta,7-beta-epoxytropaneh. This chemical's molecular formula is C17H22BrNO5 and molecular weight is 400.27. This chemical's classification code is Drug / Therapeutic Agent. What's more, its systematic name is (1R,2R,4S,5S)-9-Methyl-3-oxa-9-azatricyclo[,4~]non-7-yl(2S)-2,3-dihydroxy-2-phenylpropanoate hydrobromide (1:1).

Physical properties about the Anisodine hydrobromide are: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 60.53 Å2; (7)Flash Point: 253.2 °C; (8)Enthalpy of Vaporization: 80.3 kJ/mol; (9)Boiling Point: 495 °C at 760 mmHg; (10)Vapour Pressure: 1.29E-10 mmHg at 25 °C. 

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, during using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES:Br.O=C(OC1C[C@@H]2N([C@H](C1)[C@H]3O[C@@H]23)C)[C@](O)(c4ccccc4)CO
(2) InChI:InChI=1/C17H21NO5.BrH/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10;/h2-6,11-15,19,21H,7-9H2,1H3;1H/t11?,12-,13+,14-,15+,17-;/m1./s1

The toxicity data is as follows: 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 595mg/kg (595mg/kg)   Zhonghua Yixue Zazhi. Chinese Medical Journal. Vol. 55, Pg. 795, 1975.

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