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Home> Hot Product Listed T   > T6548697
1032350-13-2 structure

T6548697

Iupac Name:8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one;dihydrochloride
CAS No.:1032350-13-2
Molecular Weight:480.393
Molecular Formula:C19H20CL2N2O4 (isomer)
Names and Identifiers
Synonyms

MCULE-5631565641 MOLPORT-009-552-484 n-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl}butanamide Z432971662

Inchi
InChI=1S/C25H21N5O.2ClH/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31;;/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31);2*1H
InChkey
HWUHTJIKQZZBRA-UHFFFAOYSA-N
Canonical Smiles
C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N.Cl.Cl
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:480.393g/mol
  • Molecular Formula:C19H20CL2N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:479.128
  • Monoisotopic Mass:479.128
  • Complexity:760
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:83.6A^2
  • Heavy Atom Count:33
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADceB7oAAGAAAAAAAAAAAAAABgAQAAAAA8YIEAAAAAAECB0AAAHgAYAAAADIjBHgQxgJNqEACo AyZmdACSgCAhAiAPmCA4RJiIIOLA0ZGEIAhgngLIyAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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