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CAS No.: | 76822-34-9 |
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Name: | Anisodine hydrobromide |
Molecular Structure: | |
Formula: | C17H22BrNO5 |
Molecular Weight: | 400.27 |
Synonyms: | 3-Alpha-(2’,3’-dihydroxy-2’-phenylpropionyloxy)-6-beta,7-beta-epoxytropaneh; |
Boiling Point: | 495 °C at 760 mmHg |
Flash Point: | 253.2 °C |
Appearance: | White crystals or crystalline powder |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22 |
Safety: | 26-36 |
Transport Information: | UN 1544 |
PSA: | 82.53000 |
LogP: | 0.91810 |
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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[3.3.1.0~2,4~]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
(3) InChIKey:GJPDCORRBGIJOP-KALLRANABE
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. |