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  2. 60562-11-0
Names and Identifiers
  • 1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo-, methyl ester, (3aR,4R,6aS)-rel-
  • Methyl 5-((3aR,4R,6aS)-rel-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
  • methyl 5-?((3aR,?4R,?6aS)?-?2-?oxohexahydro-?1H-?thieno[3,?4-?d]?imidazol-?4-?yl)?pentanoate
  • methyl 5-[(1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]oct-2-yl]pent anoate
  • (?à)-Biotin methyl ester
  • 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, methyl ester, (3aa,4b,6aa)-(?à)-
  • 1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo-, methyl ester, (3aa,4b,6aa)- (9CI)
  • DL-Biotin methyl ester
  • (3aR,4R,6aS)-rel-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid methyl ester
  • InChIKey:BHEWJAXNLVWPSC-NQMVMOMDSA-N
  • Inchi:InChI=1S/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,10-/m1/s1
  • SMILES:COC(CCCC[C@@H]1[C@H]2[C@H](NC(N2)=O)CS1)=O
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 258.103813
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Rotatable Bond Count: 6
  • Monoisotopic Mass: 258.103813
  • Heavy Atom Count: 17
  • Complexity: 311
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • Topological Polar Surface Area: 92.7

Experimental Properties

  • Melting Point: 127-129 ºC
  • Solubility: Almost insoluble (0.031 g/l) (25 º C),
  • Density: 1.184±0.06 g/cm3 (20 ºC 760 Torr),
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