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Technology Process of rel-2-[4-[(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenoxy]acetic acid

rel-2-[4-[(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenoxy]acetic acid

Base Information
  • Chemical Name:rel-2-[4-[(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenoxy]acetic acid
  • CAS No.:289039-86-7
  • Molecular Formula:C28H39NO6S
  • Molecular Weight:
  • Hs Code.:
  • DSSTox Substance ID:DTXSID201102960
  • Pharos Ligand ID:G6UJ7BRRRKHG
  • ChEMBL ID:CHEMBL196005
  • Mol file:289039-86-7.mol
rel-2-[4-[(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenoxy]acetic acid

Synonyms:CHEMBL196005;DTXSID201102960;BDBM50172660;[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda*6*-benzo[b]thiepin-5-yl)-phenoxy]-acetic acid;289039-86-7;rel-2-[4-[(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenoxy]acetic acid

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Chemical Property of rel-2-[4-[(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenoxy]acetic acid
Chemical Property:
  • XLogP3:5.8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Rotatable Bond Count:11
  • Exact Mass:517.24980914
  • Heavy Atom Count:36
  • Complexity:793
Purity/Quality:
Safty Information:
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MSDS Files:
Useful:
  • Canonical SMILES:CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC=C(C=C3)OCC(=O)O)CCCC
  • Isomeric SMILES:CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC(=O)O)CCCC
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