(1R,2S,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

Base Information

• Chemical Name: (1R,2S,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
• CAS No.: 481-38-9
• Molecular Formula: C9H15 N O3
• Molecular Weight: 185.223
• ChEMBL ID: CHEMBL2448867
• DSSTox Substance ID: DTXSID70486736
• Nikkaji Number: J122.031D
• Wikidata: Q82328128
• Mol file: 481-38-9.mol

Synonyms:481-38-9;CHEMBL2448867;DTXSID70486736;(1R,2S,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

Chemical Property of (1R,2S,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

Chemical Property:

• PKA: pKa 9.70(H2O,t =25,I≤0.02)(Approximate)
• PSA: 60.77000
• LogP: -0.14750
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 185.10519334
• Heavy Atom Count: 13
• Complexity: 231

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2CCC1C(C(C2)O)C(=O)O
• Isomeric SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)O)C(=O)O

Technology Process of (1R,2S,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

There total 19 articles about (1R,2S,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

ecgonine (481-37-8) → ecgonidine (484-93-5) + (+)-pseudoecgonine (481-38-9)

Guidance literature:

With hydrogenchloride;

Reference yield:

Cocaine (50-36-2) → ecgonidine (484-93-5) + (+)-pseudoecgonine (481-38-9) + ecgonine (481-37-8)

Guidance literature:

at 115 - 120 ℃; unter Druck;

Reference yield:

(1R)-3exo-benzoyloxy-tropane-2exo-carbonitrile → ammonia (7664-41-7) + benzoic acid (65-85-0,8013-63-6) + (+)-pseudoecgonine (481-38-9) + ecgonine (481-37-8)

Guidance literature:

upstream raw materials:

ecgonine

Cocaine

ammonia

water

Downstream raw materials:

(1R)-3exo-trans-cinnamoyloxy-tropane-2endo-carboxylic acid

(1R)-3exo-benzoyloxy-tropane-2endo-carboxylic acid

ecgonidine

ecgonine