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Benzeneacetic acid, α-(hydroxymethyl)-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide (1:1), (αS)-

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Name

Benzeneacetic acid, α-(hydroxymethyl)-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide (1:1), (αS)-

EINECS 206-174-6
CAS No. 306-03-6 Density N/A
PSA 49.77000 LogP 2.82690
Solubility N/A Melting Point 152 °C
Formula C17H24BrNO3 Boiling Point 460 °C at 760 mmHg
Molecular Weight 370.286 Flash Point 213.7oC
Transport Information UN 2811 Appearance N/A
Safety 26-36/37/39-45-22 Risk Codes 23/24/25-36/37/38-26/27/28
Molecular Structure Molecular Structure of 306-03-6 (HYOSCYAMINE HYDROBROMIDE) Hazard Symbols VeryT+
Synonyms

1αH,5αH-Tropan-3α-ol, (-)-tropate (ester), hydrobromide (8CI);(-)-Atropine hydrobromide;Daturine hydrobromide;Hyoscyamine hydrobromide;Hyoscyaminium bromide;l-Hyoscyamine hydrobromide;4607-53-8;

 

Benzeneacetic acid, α-(hydroxymethyl)-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide (1:1), (αS)- Specification

The Benzeneacetic acid, α-(hydroxymethyl)-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide (1:1), (αS)-, with the CAS registry number 306-03-6, is also known as Daturine hydrobromide. It belongs to the product categories of Alkaloids; Biochemistry; Tropane Alkaloids; Acetylcholine Receptor. Its EINECS registry number is 206-174-6. This chemical's molecular formula is C17H24BrNO3 and molecular weight is 370.28. What's more, its IUPAC is (8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)(2S)-3-hydroxy-2-phenylpropanoate hydrobromide. It’s classification code is Anticholinergic. Additionally, it should be preserved at  temperature of 2-8°C.

Physical properties about Benzeneacetic acid, α-(hydroxymethyl)-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide (1:1), (αS)-: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 49.77 Å2; (11)Enthalpy of Vaporization: 75.92 kJ/mol; (12)Boiling Point: 460 °C at 760 mmHg; (13)Vapour Pressure: 2.95E-09 mmHg at 25 °C; (22)Melting point: 152 °C.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory systemmay. It may cause damage to health by inhalation, in contacting with skin and if swallowed at very low levels. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. Do not breathe dust. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Br.CN3[C@H]1CC[C@@H]3C[C@@H](C1)OC(=O)[C@H](CO)c2ccccc2
(2) InChI: InChI=1/C17H23NO3.BrH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13-,14+,15+,16-;/m1./s1
(3) InChIKey: VZDNSFSBCMCXSK-PGQIENJJBN

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