(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid

Base Information

• Chemical Name: (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
• CAS No.: 212755-85-6
• Molecular Formula: C₇H₁₃NO₂S
• Molecular Weight: 175.252
• DSSTox Substance ID: DTXSID50369356
• Wikidata: Q27225686
• Metabolomics Workbench ID: 66904
• ChEMBL ID: CHEMBL281438
• Mol file: 212755-85-6.mol

Synonyms:(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid;212755-85-6;CHEBI:141059;(S)-2,5,5-trimethylthiazolidine-4-carboxylic acid;(S)-2,5,5-Trimethyl-thiazolidine-4-carboxylic acid;(4S,2RS)-2,5,5-TRIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;Epitope ID:117720;CHEMBL281438;DTXSID50369356;(4S)-2,5,5-Trimethylthiazolidine-4-carboxylic acid;Q27225686

Chemical Property of (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 8.53E-05mmHg at 25°C
• Melting Point: 166-168 °C
• Refractive Index: 1.6370 (estimate)
• Boiling Point: 316.8°Cat760mmHg
• Flash Point: 145.4°C
• PSA: 74.63000
• Density: 1.131g/cm³
• LogP: 1.22940
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 175.06669983
• Heavy Atom Count: 11
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

(4S,2RS)-2,5,5-TRIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1NC(C(S1)(C)C)C(=O)O
• Isomeric SMILES: CC1N[C@H](C(S1)(C)C)C(=O)O

Technology Process of (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid

There total 3 articles about (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-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: 40.0%

3,3-dimethyl-D-cysteine (52-67-5) + acetaldehyde (75-07-0,9002-91-9) → 2(R,S)-5,5-trimethylthiazolidine-4-(S)-carboxylic acid (212755-85-6)

Guidance literature:

In water; 1.5 h at 0 deg C than 3 h at r.t.;

DOI:10.1139/v86-201

Reference yield:

(2Ξ,4S)-2-cyanomethyl-5,5-dimethyl-thiazolidine-4-carboxylic acid methyl ester → 2(R,S)-5,5-trimethylthiazolidine-4-(S)-carboxylic acid (212755-85-6)

Guidance literature:

With potassium hydroxide;

Reference yield:

D-penicillamine methyl ester hydrochloride (34297-27-3) → 2(R,S)-5,5-trimethylthiazolidine-4-(S)-carboxylic acid (212755-85-6)

Guidance literature:

Multi-step reaction with 2 steps

2: aqueous KOH

With potassium hydroxide;

upstream raw materials:

3,3-dimethyl-D-cysteine

acetaldehyde

D-penicillamine methyl ester hydrochloride

Downstream raw materials:

(2R,4S)-3-(4-fluorophenylcarbonyl)-2,5,5-trimethylthiazolidine-4-carboxylic acid

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