N-Chlorotaurine

Base Information

• Chemical Name: N-Chlorotaurine
• CAS No.: 51036-13-6
• Molecular Formula: C2H6 Cl N O3 S
• Molecular Weight: 159.594
• Hs Code.: 2921199090
• DSSTox Substance ID: DTXSID80199047
• Nikkaji Number: J720.350K
• Wikidata: Q83071934
• Metabolomics Workbench ID: 149871
• ChEMBL ID: CHEMBL539204
• Mol file: 51036-13-6.mol

Synonyms:N-chlorotaurine;N-monochlorotaurine;taurine chloramine;taurine monochloramine;taurochloramine

Chemical Property of N-Chlorotaurine

Chemical Property:

• PKA: 1.33±0.50(Predicted)
• PSA: 74.78000
• Density: 1.591g/cm³
• LogP: 1.08930
• XLogP3: -3.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 158.9756919
• Heavy Atom Count: 8
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

N-CHLOROTAURINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CS(=O)(=O)O)NCl
• Recent EU Clinical Trials: A Phase 2, randomized, double-masked, placebo-controlled, parallel-assignment study of topical N-Chlorotaurine (NCT) formulated with ammonium chloride administered for 10 days in patients with epidemic adenoviral keratoconjunctivitis (EKC)

Technology Process of N-Chlorotaurine

There total 2 articles about N-Chlorotaurine 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:

hypotaurine (300-84-5) → Tau (107-35-7) + N-chlorotaurine (51036-13-6) + N-chlorohypotaurine

Guidance literature:

With sodium perchlorate; hypochloric acid; In water; at 25 ℃; Rate constant; Mechanism;

DOI:10.1021/jp982575c

Reference yield:

2-aminoethylthiosulfonic acid (2937-53-3) → Tau (107-35-7) + N-chlorotaurine (51036-13-6) + taurine dichloramine (83152-69-6)

Guidance literature:

With perchloric acid; chlorine dioxide; at 25 ℃; Kinetics; Product distribution;

DOI:10.1039/b106167b

Reference yield: 100.0%

Thiocyanate (302-04-5,1111-68-8,37223-05-5,62476-95-3,69924-38-5,81210-01-7,60168-45-8) + N-chlorotaurine (51036-13-6) → 2-aminoethanesulfonic acid hydrchloride (73328-73-1)

Guidance literature:

In phosphate buffer; at 20 ℃; pH=7.4;

DOI:10.1021/bi902089w

upstream raw materials:

hypotaurine

2-aminoethylthiosulfonic acid

Downstream raw materials:

chloroamine

2-aminoethanesulfonic acid hydrchloride

tauroursodeoxycholic acid

Refernces

• 1、 Martincigh, Bice S.,Mundoma, Claudius,Simoyi, Reuben H.. "Antioxidant chemistry: Hypotaurine-taurine oxidation by chlorite". . p. 9838 - 9846. Retrieved 2007/10/03.