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Home> Hot Product Listed M   > MOLPORT-009-295-685
1037206-86-2 structure

MOLPORT-009-295-685

Iupac Name:methyl 2-amino-4-fluoro-5-methylbenzoate
CAS No.:1037206-86-2
Molecular Weight:183.182
Molecular Formula:C21H21NO6 (isomer)
Names and Identifiers
Synonyms

2-(4-bromobenzoyl)-6-methoxy-1-benzofuran AKOS009283393 MCULE-8480239375 T6783871 Z369439502 ZINC40433172

Inchi
InChI=1S/C9H10FNO2/c1-5-3-6(9(12)13-2)8(11)4-7(5)10/h3-4H,11H2,1-2H3
InChkey
JCKAXUVEWBQECT-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=C(C(=C1)C(=O)OC)N)F
Computational chemical data
  • Molecular Weight:183.182g/mol
  • Molecular Formula:C21H21NO6
  • Compound Is Canonicalized:True
  • Exact Mass:183.07
  • Monoisotopic Mass:183.07
  • Complexity:198
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.3A^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:1
  • CACTVS Substructure Key Fingerprint: AAADccByMQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQAAAADAiBmAoyyIBABACI AiTSSACCAAAkAgAAiAEAbMgIJjqAtZmAMYBm0AEI6ceYyGCOCAACAAACAAAQAAQAAAQAAAAAAAAA AA==
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