(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

114-49-8

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

Basic Physical Properties

Physical State

Powder

Melting Point

195-199 °C (dry matter)

Boiling Point

460.3 °C at 760 mmHg

Flash Point

232.2

Solubility

H2O: 50 mg/mL

Specific Rotation

D25 -24 to -26° (c = 5, calculated on anhydrous basis)

SMILES

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CN1[C@@H]2C[C@H](C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4.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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Storage Conditions

-20℃

Toxicity

LD50 in rats (mg/kg): 3800 s.c. (Stockhaus, Wick)

Synonyms & References

English

Scopolamine hydrobromide
Hyoscine hydrobromide
(-)-Scopolamine hydrobromide trihydrate
(1S,2R)-9-Methyl-3-oxa-9- azatricyclo[3.3.1.0 {2,4}]nonan-7-yl- (2S)-3-hydroxy-2-phenylpropanoate trihydrate hydrobromide
(S)-(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 3-hydroxy-2-phenylpropanoate hydrobromide
(-)-Scopolamine hydrobromide
beldavrin
euscopol
HYOSCINE
Hyoscine bromide
Hyosol
hysco
kwells
scopamin
Scopine hydrobromide
Scopolamine HBr
Scopolamine Hydrobromide Trihydrate
scopos
sereen
triptone
1aH,5aH-Tropan-3a-ol, 6b,7b-epoxy-, (-)-tropate (ester), hydrobromide (8CI)
Benzeneacetic acid, a-(hydroxymethyl)-, (1a,2b,4b,5a,7b)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-ylester, hydrobromide, (aS)- (9CI)
Benzeneacetic acid, a-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-ylester, hydrobromide, [7(S)-(1a,2b,4b,5a,7b)]-
Scopolamine bromide (6CI)
3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv.
(-)-Hyoscinehydrobromide
(-)-Scopolamine bromide
Hydroscine hydrobromide
Hyocine F hydrobromide
Isoscopil
Scopolaminium bromide

MDL Number

MFCD18257442

FAQ

What is (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: 114-49-8)?

This compound is a bromide salt of a complex cyclic structure with stereoisomerism. It contains a tricyclic ring system featuring oxygen and nitrogen atoms, along with a phenyl group and hydroxyl functionality. The CAS number 114-49-8 identifies this specific chemical, which is notable for its intricate stereochemistry and heterocyclic framework.

What are the main uses of (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: 114-49-8)?

This compound is primarily used in pharmaceutical research as a potential drug candidate or intermediate. Its unique structure may also find applications in chemical synthesis, organic chemistry studies, and specialized industrial processes. The CAS number 114-49-8 ensures precise identification for research and development purposes.

Is (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: 114-49-8) safe?

Safety of this compound depends on its specific application and handling. As a bromide salt, it requires careful use with protective gear like gloves and ventilation. While toxicity data is limited, general safety standards advise consulting safety data sheets (SDS) for detailed information. The CAS number 114-49-8 ensures accurate reference for safety protocols.

How should (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: 114-49-8) be stored?

This compound should be stored in a cool, dry place (ideally below 25°C), protected from light, and in a sealed container to prevent moisture exposure. Storage conditions must maintain its stability, and the CAS number 114-49-8 ensures proper identification for handling and preservation.