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Home> Hot Product Listed T   > T6188691
53316-57-7 structure

T6188691

Iupac Name:6-amino-3-methyl-1,4-diphenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CAS No.:53316-57-7
Molecular Weight:328.375
Molecular Formula:C21H23FN2O3 (isomer)
Names and Identifiers
Synonyms

(1,3-benzothiazol-2-ylmethyl)(oxolan-2-ylmethyl)(thiophen-2-ylmethyl)amine [(1,3-benzothiazol-2-yl)methyl][(oxolan-2-yl)methyl][(thiophen-2-yl)methyl]amine MCULE-1876217914 MOLPORT-009-382-756 Z106639456

Inchi
InChI=1S/C20H16N4O/c1-13-17-18(14-8-4-2-5-9-14)16(12-21)19(22)25-20(17)24(23-13)15-10-6-3-7-11-15/h2-11,18H,22H2,1H3
InChkey
PRYBIJAJECYWEP-UHFFFAOYSA-N
Canonical Smiles
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=CC=C3)C4=CC=CC=C4
Properties
Refractive Index
1.681
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:328.375g/mol
  • Molecular Formula:C21H23FN2O3
  • Compound Is Canonicalized:True
  • Exact Mass:328.132
  • Monoisotopic Mass:328.132
  • Complexity:568
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:76.9A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAEAB0AAAHgAYAAAADQiBngAyxJJIBACy ByRiRACyDCAhIgAYmCA0bJkMpmLE8duMtChmiBjI6A+QwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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