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Home> Hot Product Listed 1   > 1H-Purine-2,6-dione,1,3-diethyl-3,9-dihydro-8-phenyl-
75922-48-4 structure

1H-Purine-2,6-dione,1,3-diethyl-3,9-dihydro-8-phenyl-

CAS No.:75922-48-4
Molecular Weight:284.31314
Molecular Formula:C15H16N4O2 (isomer)
Names and Identifiers
Synonyms

1,3-Diethyl-8-phenylxanthine 1H-Purine-2,6-dione,1,3-diethyl-3,7-dihydro-8-phenyl- (9CI) 8-Phenyl-1,3-diethylxanthine DPX

Inchi
InChI=1/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
Canonical Smiles
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=CC=C3
Properties
Density
1.272
Melting Point
298-300°C
Boiling Point
526.4°C at 760 mmHg
Refractive Index
1.605
Flash Point
272.1°C
Color/Form
white
Stability
Store tightly sealed at RT; Store solutions at 4°C {several weeks)
Storage temp
-20°C Freezer
Safety and Handling
Safety Statements
WGK Germany 3
Safety
WGK Germany:3
Specification

Off-White to Pale Yellow Solid
usageEng:A selective A1 adenosine receptor antagonist. Binding activity: IC50 (nM): A1 =135, A2 = 5300. UV lmax (log e, MeOH): 237 nm (4.35), 309 nm (4.33)
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

Precursor and Product
Computational chemical data
  • Molecular Weight:284.31314g/mol
  • Molecular Formula:C15H16N4O2
  • XLogP3-AA:2.9
  • Exact Mass:284.127326
  • Monoisotopic Mass:284.127326
  • Complexity:422
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:69.3
  • Heavy Atom Count:21
  • 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
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