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Home> Hot Product Listed T   > T6785540
7154-93-0 structure

T6785540

Iupac Name:3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CAS No.:7154-93-0
Molecular Weight:256.704
Molecular Formula:C14H21CLN2O2 (isomer)
Names and Identifiers
Synonyms

2-hydroxy-n-[(2-phenyloxan-3-yl)methyl]pyridine-3-carboxamide MCULE-5931047603 MOLPORT-009-350-236 Z829324128

Inchi
InChI=1S/C10H9ClN2O2S/c11-6-1-2-7-8(5-6)13-10(12-7)16-4-3-9(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
InChkey
MFRQXJNAHCIHGG-UHFFFAOYSA-N
Canonical Smiles
C1=CC2=C(C=C1Cl)NC(=N2)SCCC(=O)O
Properties
Refractive Index
1.705
Computational chemical data
  • Molecular Weight:256.704g/mol
  • Molecular Formula:C14H21CLN2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:256.007
  • Monoisotopic Mass:256.007
  • Complexity:267
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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