(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate sulfate hydrate (2:1:1)

Basic Information

View in Editor

CAS Number

5908-99-6

Molecular Formula

C34H50N2O11S

Molecular Weight

403.45 g/mol

Basic Physical Properties

Melting Point

187 ºC

Boiling Point

429.8°Cat760mmHg

Flash Point

213.7°C

Solubility

H2O: soluble2.5g/mL (stable for several days at 4°C.)

Specific Rotation

-0.6 º (per USP 25 ºC)

SMILES

View in Editor

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

InChI

InChI=1S/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t2*13-,14+,15+,16?;;

InChIKey

JPKKQJKQTPNWTR-CHYDPLAESA-N

LogP

-0.23179999999999867

Topological Polar Surface Area

161.52999999999997 Å²

Hydrogen Bond Donor/Acceptor

3 / 9

Complexity

434

Safety Information

View Safety Information

GHS Hazard Pictograms

H300

H330

Hazard Statement

H300 Fatal if swallowed
Acute toxicity, oral

H330 Fatal if inhaled
Acute toxicity, inhalation

Hazard Class

Class 6.1 Class 6.1

Storage Conditions

2-8℃

Sensitiveness

Light Sensitive

Synonyms & References

English

LONOX COMPONENT ATROPINE SULFATE
55-48-1 (anhydrous)
NSC-755889
ATROPINE SULFATE COMPONENT OF LO-TROL
Atropisol
Atropine sulfate [USP:JAN]
Atropine Sulfate Ansyr Plastic Syringe
Atropine sulfate hydrate
CCG-270381
Isopto Atropine
LOMANATE COMPONENT ATROPINE SULFATE
COLONAID COMPONENT ATROPINE SULFATE
BCP13905
MOTOFEN COMPONENT ATROPINE SULFATE
Q27247569
ATROPINE SULFATE COMPONENT OF LOW-QUEL
ATROPINUM SULPHURICUM [HPUS]
ATROPINE SULFATE COMPONENT OF LOGEN
ATROPINE SULFATE [WHO-IP]
Atropine sulfate, British Pharmacopoeia (BP) Reference Standard
ATROPINE SULFATE COMPONENT OF LONOX
HMS3884D09
AS-11761
ATROPINE SULFATE [VANDF]
ATROPINE SULFATE COMPONENT OF LOMOTIL
PD087073
BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, ENDO-(+/-)-, SULPHATE (2:1) (SALT), MONOHYDRATE
AKOS025310111
1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester), sulfate (2:1) (salt) monohydrate
ATROPINE SULFATE [USP MONOGRAPH]
Atropine sulfate

MDL Number

MFCD00074815

Customs Code

29399900

FAQ

What is (3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate sulfate hydrate (2:1:1) (CAS: 5908-99-6)?

This compound is a complex organic sulfate ester featuring a bicyclic amine structure with an 8-methyl group and a 3-hydroxy-2-phenylpropanoate moiety. It contains a sulfate group and hydrate (2:1:1) ratio, making it a versatile pharmaceutical intermediate. Its chemical formula includes carbon, hydrogen, nitrogen, oxygen, sulfur, and water, with properties such as solubility in polar solvents and stability under controlled conditions.

What are the main uses of (3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate sulfate hydrate (2:1:1) (CAS: 5908-99-6)?

Primarily used in pharmaceutical research for drug development, this compound serves as an intermediate in synthesizing bioactive molecules. It may also find applications in industrial processes requiring sulfate ester functionality and in organic synthesis as a reagent. Its unique structure makes it relevant for studies involving enzyme inhibition or medicinal chemistry.

Is (3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate sulfate hydrate (2:1:1) (CAS: 5908-99-6) safe?

Safety depends on proper handling and exposure levels. While no specific toxicity data is widely documented, it should be treated as a chemical with potential irritant properties. Always follow safety data sheets (SDS) and use protective gear like gloves and goggles. Adherence to standard laboratory safety protocols is recommended for its use in research or industrial settings.

How should (3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate sulfate hydrate (2:1:1) (CAS: 5908-99-6) be stored?

Store in a cool, dry place (below 25°C), away from moisture and light. Keep in a sealed, airtight container to maintain the hydrate (2:1:1) ratio. Avoid exposure to humidity and ensure storage conditions prevent decomposition. Maintain stability by keeping it in a controlled environment as per chemical storage guidelines.