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Home> Hot Product Listed M   > MOLPORT-005-383-021
1003591-00-1 structure

MOLPORT-005-383-021

Iupac Name:2-chloro-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;hydrochloride
CAS No.:1003591-00-1
Molecular Weight:219.11100
Molecular Formula:C13H14FNO4S (isomer)
Names and Identifiers
Synonyms

3-{[(furan-2-yl)methyl](phenyl)sulfamoyl}-4-methylbenzoic acid MCULE-3679723541 T6860961 Z223229504 ZINC13248860

Inchi
InChI=1S/C9H11ClN2.ClH/c10-9-2-1-7-3-5-11-6-4-8(7)12-9;/h1-2,11H,3-6H2;1H
InChkey
CAABAQMQHPHNRI-UHFFFAOYSA-N
Canonical Smiles
C1CNCCC2=C1C=CC(=N2)Cl.Cl
Properties
HS Code
2933990090
Computational chemical data
  • Molecular Weight:219.11100g/mol
  • Molecular Formula:C13H14FNO4S
  • Compound Is Canonicalized:True
  • Exact Mass:218.038
  • Monoisotopic Mass:218.038
  • Complexity:152
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:24.9A^2
  • Heavy Atom Count:13
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccBzAAAGAAAAAAAAAAAAAAAAAAAAAAAsAAAABYAAAAABgAAAHAIQAAAADArBHiQwgJLIEACg AyRiRACCgCAhByAImKA4ZpgIIOLB05GEIAhgkADIyAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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