[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

C17H23NO3

CAS101-31-5
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
Danger

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Identification

CAS Number
101-31-5
EC Number
202-933-0
UN Number
1544
Index Number
614-012-00-4
PubChem CID
154417

Physical-chemical properties

Molecular Formula
C17H23NO3
Molar Mass
289.40 g/mol
IUPAC Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

Chemical Identifiers

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
InChI Key
RKUNBYITZUJHSG-VFSICIBPSA-N

Overview

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate (CAS 101-31-5) is a tropane alkaloid ester with potent pharmacological activity and high acute toxicity. This complex bicyclic compound, with molecular formula C17H23NO3 and molecular weight 289.4 g/mol, represents a significant substance in pharmaceutical chemistry due to its unique stereochemical configuration and biological properties. The compound features a tropane ring system characteristic of naturally occurring alkaloids, combined with a phenylpropanoate ester moiety that contributes to its specific activity profile. From a safety perspective, this substance presents considerable hazards, classified under Acute Toxicity Category 2 with the GHS06 pictogram and "Danger" signal word. Its ADR classification of 6.1 indicates toxic substances requiring specialized handling protocols during transport and storage. Industrial facilities must implement stringent safety measures including appropriate personal protective equipment, controlled access areas, and emergency response procedures when working with this material. The compound's structural similarity to other tropane derivatives, such as [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate, highlights the importance of stereochemical precision in its applications. These structural variations can significantly impact biological activity and safety profiles. Primary industrial applications include pharmaceutical research and development, where it serves as an intermediate in synthetic pathways, analytical chemistry as a reference standard, and specialized chemical manufacturing processes requiring its unique molecular properties. The compound's high purity requirements make it valuable in academic research institutions and pharmaceutical companies developing targeted therapeutic agents. OYSI maintains availability of this specialized compound through our European distribution network, ensuring compliance with all relevant safety and regulatory requirements for technical chemical applications.

Safety & Classification

Danger
Classification:

Acute Tox. 2 *; Acute Tox. 2 *

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H330

Fatal if inhaled.

H300

Fatal if swallowed.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Inhalation

Fatal

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

Related hazard statements:

Ingestion

Fatal

Measures if substance is accidentally swallowed

First Aid Actions

  • +P301IF SWALLOWED:
  • +P330Rinse mouth.
  • +P331Do NOT induce vomiting.
  • +P310Immediately call a POISON CENTER/doctor.

Related hazard statements:

General Measures

Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)

First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.

Transport (ADR)

UN Number1544
ADR Class6.1
Packing GroupI
Tunnel CodeC/E
Proper Shipping NameHyoscyamin
Marine PollutantNo

Frequently Asked Questions

What is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is a tropane alkaloid derivative with CAS number 101-31-5 and molecular formula C17H23NO3. This organic compound has a molecular weight of 289.4 g/mol and features a bicyclic tropane structure esterified with a phenylpropanoate moiety. It is classified as highly toxic with acute toxicity category 2, requiring careful handling and specialized safety measures.

What are the physicochemical properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is an organic compound with molecular formula C17H23NO3 and molecular weight 289.4 g/mol. As a tropane alkaloid ester, it typically exists as a crystalline solid at room temperature. The compound contains both hydrophilic and lipophilic regions due to its bicyclic nitrogen-containing structure and phenyl group, affecting its solubility profile in various solvents.

What is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate used for?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is primarily used in pharmaceutical research and specialized chemical applications. Due to its tropane alkaloid structure, it serves as an important intermediate in medicinal chemistry and pharmaceutical synthesis. The compound may also be utilized in analytical chemistry as a reference standard or in specialized research applications requiring compounds with specific stereochemical configurations.

How to handle [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate safely?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate requires extreme caution due to its Acute Tox. 2 classification and GHS06 pictogram indicating fatal toxicity. Essential PPE includes chemical-resistant gloves, safety goggles, and respiratory protection. Work must be conducted in well-ventilated areas or under fume hoods. Avoid skin contact, inhalation, and ingestion. Emergency procedures and antidotes should be readily available before handling.

How to store [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate correctly?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate must be stored in a secure, locked chemical storage area with restricted access due to its high toxicity. Keep containers tightly closed in a cool, dry place away from heat and ignition sources. Ensure adequate ventilation and separation from incompatible materials. Storage areas should have appropriate warning signs and emergency equipment readily accessible.

What to do in case of contact with [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate exposure requires immediate medical attention due to its Acute Tox. 2 classification. For skin contact, remove contaminated clothing and flush with copious water. If inhaled, move to fresh air immediately. For eye contact, rinse thoroughly with water. Never induce vomiting if ingested. Contact poison control and emergency medical services immediately, providing the safety data sheet to medical personnel.

How to dispose of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate appropriately?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate must be disposed of as hazardous waste through licensed waste management companies due to its high toxicity classification. Never dispose of this substance in regular waste streams or down drains. Contaminated materials, containers, and PPE must also be treated as hazardous waste. Follow local and national regulations for toxic waste disposal and maintain proper documentation.

How to transport [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is classified as ADR Class 6.1 Packing Group I, indicating highly toxic substances requiring maximum safety precautions. Transportation must comply with dangerous goods regulations, using approved packaging and proper labeling with GHS06 pictograms. Drivers require ADR certification, and vehicles must carry appropriate emergency equipment and documentation. Only authorized carriers can transport this substance.

Is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate subject to special regulations?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is subject to strict regulatory oversight under REACH and CLP regulations due to its high toxicity classification. While not currently listed as SVHC, its Acute Tox. 2 classification requires comprehensive safety documentation and restricted handling procedures. Users must maintain detailed records, ensure proper training, and comply with occupational exposure limits and workplace safety regulations.

Where to buy [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate in Europe?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides this highly regulated substance with proper documentation, safety data sheets, and regulatory compliance support. As a professional chemical distributor, OYSI ensures quality standards and handles the complex logistics required for Class 6.1 toxic substances, serving research institutions and pharmaceutical companies across Europe.

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[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is a dangerous good. We support you with labeling, packaging, and transport documentation.

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Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.