1H-Purine-2,6-dione...

1H-Purine-2,6-dione,8-(heptyloxy)-3,7-dihydro-1,3,7-trimethyl- 5415-81-6

1H-Purine-2,6-dione,8-(heptyloxy)-3,7-dihydro-1,3,7-trimethyl- 5415-81-6

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1H-Purine-2,6-dione,8-(heptyloxy)-3,7-dihydro-1,3,7-trimethyl- 5415-81-6 98%

Quick Details

  • Appearance:Solid
  • Application:Organic Chemicals
  • PackAge:as requested
  • ProductionCapacity:10|Kilogram|Month
  • Storage:Room Temperature
  • Transportation:as requested

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Details:

【Name】
1H-Purine-2,6-dione,8-(heptyloxy)-3,7-dihydro-1,3,7-trimethyl-
【CAS Registry number】
5415-81-6
【Synonyms】
Caffeine,8-(heptyloxy)- (8CI)
NSC 11303
【Molecular Formula】
C15H24 N4 O3 (Products with the same molecular formula)
【Molecular Weight】
308.3761
【Inchi】
InChI=1/C15H24N4O3/c1-5-6-7-8-9-10-22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h5-10H2,1-4H3
【Canonical SMILES】
CCCCCCCOC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
Chemical and Physical Properties
【Density】
1.22g/cm3
【Boiling Point】
456.5°C at 760 mmHg
【Refractive Index】
1.58
【Flash Point】
229.9°C
【Computed Properties】
Molecular Weight:308.37606 [g/mol]
Molecular Formula:C15H24N4O3
XLogP3-AA:2.7
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:7
Exact Mass:308.184841
MonoIsotopic Mass:308.184841
Topological Polar Surface Area:67.7
Heavy Atom Count:22
Formal Charge:0
Complexity:418
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:2
Effective Rotor Count:7
Conformer Sampling RMSD:0.8
CID Conformer Count:69

 

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