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Home> Hot Product Listed 1   > 1-(4-fluorophenyl)-6-oxo-n-(prop-2-yn-1-yl)-1,6-dihydropyridazine-3-carboxamide
13551-21-8 structure

1-(4-fluorophenyl)-6-oxo-n-(prop-2-yn-1-yl)-1,6-dihydropyridazine-3-carboxamide

Iupac Name:(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS No.:13551-21-8
Molecular Weight:397.333
Molecular Formula:C18H19F2N3O2 (isomer)
Names and Identifiers
Synonyms

1-(4-fluorophenyl)-6-oxo-n-(prop-2-yn-1-yl)pyridazine-3-carboxamide MCULE-8391817842 MOLPORT-027-645-002 Z370824774 ZINC47442530

Inchi
InChI=1S/C14H23NO12/c1-4(18)15-5(2-16)11(7(20)6(19)3-17)26-14-10(23)8(21)9(22)12(27-14)13(24)25/h2,5-12,14,17,19-23H,3H2,1H3,(H,15,18)(H,24,25)/t5-,6+,7+,8-,9-,10+,11+,12-,14+/m0/s1
InChkey
VBDULUWSKCYWTK-HVLWPHHJSA-N
Canonical Smiles
CC(=O)NC(C=O)C(C(C(CO)O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O
Isomers Smiles
CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](
[C@H](O1)C(=O)O)O)O)O
Properties
Vapour
0mmHg at 25°C
Refractive Index
1.611
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:397.333g/mol
  • Molecular Formula:C18H19F2N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:397.122
  • Monoisotopic Mass:397.122
  • Complexity:530
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:12
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:9
  • 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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