1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-(((2R)-2,3-dihydro-2-(hydroxymethyl)-1H-inden-4-yl)oxy)phenyl ester

Base Information

• Chemical Name: 1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-(((2R)-2,3-dihydro-2-(hydroxymethyl)-1H-inden-4-yl)oxy)phenyl ester
• CAS No.: 212188-60-8
• Molecular Formula: C20H21F3O5S
• Molecular Weight: 430.4379
• UNII: SRX4T6TMUS
• DSSTox Substance ID: DTXSID701010009
• Nikkaji Number: J3.351.815C
• Wikipedia: BAY_38-7271
• Wikidata: Q4834697
• Pharos Ligand ID: SS4DB3Y4LBNS
• ChEMBL ID: CHEMBL1668508
• Mol file: 212188-60-8.mol

Synonyms:3-(2-hydroxymethylindanyl-4-oxy)phenyl-4,4,4-trifluoro-1-sulfonate;BAY 38-7271;BAY-38-7271;KN38-7271

Chemical Property of 1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-(((2R)-2,3-dihydro-2-(hydroxymethyl)-1H-inden-4-yl)oxy)phenyl ester

Chemical Property:

• Boiling Point: 527.206 °C at 760 mmHg
• PKA: 14.81±0.10(Predicted)
• Flash Point: 272.645 °C
• PSA: 81.21000
• Density: 1.351 g/cm³
• LogP: 5.31790
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 430.10617943
• Heavy Atom Count: 29
• Complexity: 619

Purity/Quality:

99%, ^*data from raw suppliers

BAY38-7271 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CC2=C1C=CC=C2OC3=CC(=CC=C3)OS(=O)(=O)CCCC(F)(F)F)CO
• Isomeric SMILES: C1[C@H](CC2=C1C=CC=C2OC3=CC(=CC=C3)OS(=O)(=O)CCCC(F)(F)F)CO
• Recent EU Clinical Trials: A doubel-blind, parallel-group, Phase IIa study to investigate the efficacy, safety and pharmacokinetics of two dose levels of KN 38-7271 versus placebo in comatose patients with severe traumatic brain injury
• Uses: Originally synthesized by chemist Wayne E. Kenney,?BAY 38-7271?(KN 38-7271) is a drug which is a?cannabinoid receptor?agonist developed by?Bayer AG. It has?analgesic?and?neuroprotective?effects and is used in scientific research, with proposed uses in the treatment of?traumatic brain injury. It is a?full agonist?with around the same potency as?CP 55,940?in animal studies, and has fairly high affinity for both?CB1?and?CB2?receptors, with?Ki?values of 2.91nM at CB1?and 4.24nM at CB2. It has been licensed to?KeyNeurotek Pharmaceuticals?for clinical development, and was in?Phase II trials?in 2008[6]?but its development appears to have stopped.