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

Basic Information

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CAS Number

101-31-5

Molecular Formula

C17H23NO3

Molecular Weight

289.38 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

Basic Physical Properties

Physical State

Powder

Melting Point

108,5°C

Boiling Point

431.53°C (rough estimate)

Solubility

N/A

Refractive Index

1.5200 (estimate)

Specific Rotation

D20 -21.0° (alc)

SMILES

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CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

InChI

InChI=1S/C17H23NO3/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/t13-,14+,15?,16-/m1/s1

InChIKey

RKUNBYITZUJHSG-VFSICIBPSA-N

LogP

1.9308999999999998

pKa

pKa (21°) 9.7

Topological Polar Surface Area

49.77 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

353

Safety Information

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Hazard Class

Class 6.1 Class 6.1

Storage Conditions

2-8℃

Synonyms & References

English

HMS3712P07
BPBio1_000337
L-Hyoscamine
Tropine, (-)-tropate
BRD-K40530731-001-11-6
1-Hyoscyamine
Hyoscyamine (L)
SCHEMBL249586
Hyocyamine
SCHEMBL41316
EINECS 202-933-0
Hyosyne
(leo)-atropine
Hyospaz
Tropine, (-)-tropate (ester)
HYOSCYAMINE [HSDB]
l-Hyopscyamine
L-Tropine tropate
Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CCG-220233
AC-34425
DB00424
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate
Bellafoline
hyoscyamine
PX44XO846X
(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE
(2S)-3-hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
J-000364
(3beta)-Hyoscyamine
(-)-Atropine

MDL Number

MFCD00067306

Customs Code

2933990090

FAQ

What is Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester (CAS: 101-31-5)?

Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, also known as (αS)-N-(8-Methyl-8-azabicyclo[3.2.1]oct-3-yl)-2-hydroxybenzeneacetic acid, is a chemical compound with a CAS number of 101-31-5. It is an ester derivative with a benzene ring, a carboxylic acid group, and a nitrogen-containing heterocyclic structure.

What are the main uses of Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester (CAS: 101-31-5)?

Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester is primarily used as an intermediate in the synthesis of pharmaceuticals and other organic compounds. It may also be used in the production of certain types of plastic and rubber, as well as in laboratory research for its specific chemical properties.

Is Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester (CAS: 101-31-5) safe?

Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester has moderate toxicity and should be handled with care. It is important to follow safety guidelines, wear appropriate protective equipment, and store it in a well-ventilated area away from sources of heat and ignition. Guidelines for disposal should also be adhered to, and it is recommended that this compound be managed according to the latest safety data sheet (SDS).

How should Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester (CAS: 101-31-5) be stored?

Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester should be stored in a tightly sealed container at room temperature, between 15-25°C, in a cool, dry place, and away from direct sunlight. It should be kept in a well-ventilated area and away from sources of ignition and strong oxidizers. Storing it under these conditions will ensure its stability and minimize the risk of degradation or reaction with other substances.