Cas no 77196-81-7 (1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(methyl-14C)- (9CI))

1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(methyl-14C)- (9CI) structure
77196-81-7 structure
Product Name:1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(methyl-14C)- (9CI)
CAS No:77196-81-7
MF:C8H10N4O2
MW:196.183142185211
CID:567639
PubChem ID:64136
Update Time:2025-04-19

1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(methyl-14C)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(methyl-14C)- (9CI)
    • CAFFEINE, [1-METHYL-14C]
    • (14-C)Caffeine
    • [methyl-14C] caffeine
    • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(methyl-14C)-
    • AC1L20IO
    • AC1Q3Z21
    • Caffeine-1-methyl-14C
    • (1-Me-14C)caffeine
    • 3,7-Dimethyl-1-(114C)methylpurine-2,6-dione
    • DTXSID30227945
    • 77196-81-7
    • Caffeine,[1-methyl-14c]
    • Inchi： 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i3+2
    • InChI Key： RYYVLZVUVIJVGH-YZRHJBSPSA-N
    • SMILES： O=C1C2=C(N=CN2C)N(C)C(N1[14CH3])=O

Computed Properties

  • Exact Mass: 196.083618
  • Monoisotopic Mass: 196.083618
  • Isotope Atom Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 0
  • Complexity: 293
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: _0.1
  • Topological Polar Surface Area: 58.4

Experimental Properties

  • Density: 1.45
  • Flash Point: 17?°C
  • Refractive Index: 1.679

1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(methyl-14C)- (9CI) Security Information

  • Hazardous Material transportation number：UN 1170 3/PG 2
  • WGK Germany：1
  • Hazard Category Code： 11
  • Safety Instruction： 16
  • Hazardous Material Identification： F
  • Storage Condition：?20°C
  • Risk Phrases：11
  • Safety Term：16

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