(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide (1:1)

Basic Information

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CAS Number

6533-68-2

Molecular Formula

C17H22BrNO4

Molecular Weight

384.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

197-194 °C

Solubility

H2O: soluble50mg/mL

Refractive Index

-25.5 ° (C=5, H2O)

SMILES

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CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br

InChI

InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+;/m1./s1

InChIKey

WTGQALLALWYDJH-MOUKNHLCSA-N

LogP

1.495999999999999

Topological Polar Surface Area

62.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

418

Safety Information

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Hazard Class

Class 6.1 Class 6.1

Stability

Stable, but air and light sensitive. Incompatible with acids, bases, strong oxidizing agents. Slightly hygroscopic.

Synonyms & References

English

s5873
SCOPOLAMINE HYDROBROMIDE [USP-RS]
Q27130959
Tox21_200867
BDBM50248295
NSC 757314
Scopolamine hydrobromide [USP:JAN]
SCOPOLAMINE HYDROBROMIDE HYDRATE [JAN]
6.BETA.,7.BETA.-EPOXY-1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL (-)-TROPATE (ESTER) HYDROBROMIDE TRIHYDRATE
BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, HYDROBROMIDE, HYDRATE (1:1:3), (.ALPHA.S)-
Benzeneacetic acid, alpha-(hydroxymethyl)-, (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)non-7-yl ester, hydrobromide, trihydrate, (alphaS)-
Scopolamine HBr trihydrate
LACQPOBCQQPVIT-SEYKEWMNSA-N
CHEMBL4546350
HYOSCINE HYDROBROMIDE [VANDF]
(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide--water (1/3)
HYOSCINE HYDROBROMIDE [EP MONOGRAPH]
AKOS025311069
NSC-757314
Scopolamine HBr
DTXCID201258
Hyoscine hydrobromide
DTXSID0021258
Scopolamine hydrobromide hydrate
Scopolaminum hydrobromidum
Hyoscine hydrobromide trihydrate
scopolaminium bromide trihydrate
CHEBI:61272
NCGC00258421-01
MFCD00150066
1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, 6-beta,7-beta-epoxy-, (-)-tropate (ester), hydrobromide, trihydrate

MDL Number

MFCD00012647

FAQ

What regulatory guidelines apply to (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide (1:1) (CAS: 6533-68-2)?

This compound falls under various regulatory guidelines, including the Globally Harmonized System of Classification and Labeling of Chemicals (GHS) for hazard communication. In Europe, it is subject to the REACH regulations, requiring detailed information on the substance and its safe use. The FDA and EPA may also have specific requirements for its handling, storage, and disposal due to its chemical composition and potential health effects.

Are there alternatives to (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide (1:1) (CAS: 6533-68-2) in synthesis?

Alternatives to this compound in synthesis include other hydrobromide salts with similar structures, such as (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2R)-3-hydroxy-2-phenylpropanoate hydrobromide. Isomers and analogs like (1R,2R,4R,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate can also be considered depending on the specific application and desired properties.

What is the market or research trend for (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide (1:1) (CAS: 6533-68-2)?

The market for this compound shows increasing interest in its biological activities and potential pharmaceutical applications. Research trends indicate a focus on its use in drug discovery and development, particularly in areas like anti-inflammatory and anti-cancer treatments. Price trends reflect the growing demand in these sectors, with potential for further market expansion as more applications are discovered.

How should waste containing (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide (1:1) (CAS: 6533-68-2) be handled?

Waste containing this compound should be handled according to local and national regulations, particularly those related to hazardous waste management. It is recommended to collect the waste in appropriate containers, label them clearly, and dispose of them through professional waste disposal services. Environmental protection measures should be taken to prevent any potential impact on the environment, including proper incineration or other safe disposal methods as per regulatory guidelines.