CAS No.76822-34-9,Anisodine hydrobromide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76822-34-9
Name:	Anisodine hydrobromide

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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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[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.