Cas no 5743-18-0 (1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrobromide (1:1))

1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrobromide (1:1) structure
5743-18-0 structure
Product Name:1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrobromide (1:1)
CAS No:5743-18-0
MF:C8H11BrN4O2
MW:275.102540254593
CID:372146
PubChem ID:57351081
Update Time:2025-04-19

1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrobromide (1:1) Chemical and Physical Properties

Names and Identifiers

    • 1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrobromide (1:1)
    • 1,3,7-trimethylpurine-2,6-dione,hydrobromide
    • 1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ium bromide
    • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrobromide (9CI)
    • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, monohydrobromide
    • Caffeine bromide
    • Caffeine hydrobromide
    • Caffeine, monohydrobromide
    • NS00082622
    • SCHEMBL20196488
    • 5743-18-0
    • Inchi： 1S/C8H10N4O2.BrH/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H
    • InChI Key： XXSSHQCOBPQFOL-UHFFFAOYSA-N
    • SMILES： Br.O=C1C2=C(N=CN2C)N(C)C(N1C)=O

Computed Properties

  • Exact Mass: 274.00663
  • Monoisotopic Mass: 274.007
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 0
  • Complexity: 385
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 57.4A^2

Experimental Properties

  • Boiling Point: 435.8°Cat760mmHg
  • Flash Point: 217.4°C
  • PSA: 58.44

1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrobromide (1:1) Related Literature

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