Argatroban, 21R-

Base Information

• Chemical Name: Argatroban, 21R-
• CAS No.: 141396-28-3
• Molecular Formula: C23H36N6O5S^.H2O
• Molecular Weight: 526.65
• Hs Code.: 29350090
• UNII: 88X69347Z5
• DSSTox Substance ID: DTXSID5057888
• Mol file: 141396-28-3.mol

Synonyms:21R-Argatroban;Argatroban, 21R-;21R-Argatroban hydrate;UNII-88X69347Z5;88X69347Z5;1379603-43-6;2-Piperidinecarboxylic acid, 1-((2S)-5-((aminoiminomethyl)amino)-1-oxo-2-((((3R)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, hydrate (1:1), (2R,4R)-;ARGATROBAN, (21R)-;DTXSID5057888;Q27269964

Chemical Property of Argatroban, 21R-

Chemical Property:

• Melting Point: -41.5 °C
• Refractive Index: 1.674
• Boiling Point: 801.3 °C at 760 mmHg
• Flash Point: 438.4 °C
• PSA: 195.32000
• Density: 0.81
• LogP: 3.58680
• Storage Temp.: 2-8°C
• Solubility.: DMSO: ≥20mg/mL
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 526.25735413
• Heavy Atom Count: 36
• Complexity: 887

Purity/Quality:

99% ^*data from raw suppliers

Argatroban monohydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C.O
• Isomeric SMILES: C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NC[C@@H](C3)C.O
• Uses: Argatroban monohydrate has been used as a thrombin-selective inhibitor in the thrombin assay of platelet poor plasma samples. It may be used as a standard in gradient reversed-phase liquid chromatography coupled with high-resolution multistage mass spectrometry (LC/HR-MSn) for photoproducts fragmentation analysis and as a thrombin inhibitor competitive assay with fullerene-based C60 nanoparticle (NPs). Anticoagulant.
• Therapeutic Function: Anticoagulant