Cas no 19844-93-0 (3-benzyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione)

3-benzyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione structure
19844-93-0 structure
Product Name:3-benzyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CAS No:19844-93-0
MF:C12H10N4O2
MW:242.23340177536
CID:1039736
PubChem ID:2033102
Update Time:2025-04-20

3-benzyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Chemical and Physical Properties

Names and Identifiers

    • 3-Benzyl-1H-purine-2,6(3H,7H)-dione
    • 3-benzyl-7H-purine-2,6-dione
    • 3-Benzylxanthine
    • 3-benzyl-3,7(9)-dihydro-purine-2,6-dione
    • 3-benzyl-3,7-dihydro-1H-purine-2,6-dione
    • 3-benzyl-3,7-dihydropurine-2,6-dione
    • 3-Benzylxanthin
    • AC1M0S6W
    • CHEMBL33826
    • ChemDiv3_014108
    • STK594792
    • STOCK5S-27389
    • SureCN9032111
    • 3,9-Dihydro-3-(phenylmethyl)-1H-purine-2,6-dione
    • 3-benzyl-1H-purine-2
    • 1H-Purine-2,6-dione, 3,7-dihydro-3-(phenylMethyl)-
    • 3-benzyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
    • 3-Benzyl-2-hydroxy-1,9-dihydro-purin-6-one
    • F2644-0507
    • IDI1_029906
    • BDBM50005801
    • SR-01000301374
    • AKOS005516446
    • AKOS016006973
    • 3-benzyl-6-hydroxy-3,7-dihydro-2H-purin-2-one
    • 3,7-Dihydro-3-(phenylmethyl)-1H-purine-2,6-dione
    • HMS1513B06
    • 19844-93-0
    • SR-01000301374-1
    • DB-339129
    • SCHEMBL9032111
    • DTXSID90365877
    • CCG-121903
    • AB-323/13887469
    • A854723
    • 6(3H
    • 7H)-dione
    • Inchi: 1S/C12H10N4O2/c17-11-9-10(14-7-13-9)16(12(18)15-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)(H,15,17,18)
    • InChI Key: YWCSDTAKJJLSPO-UHFFFAOYSA-N
    • SMILES: O=C1NC(C2=C(N=CN2)N1CC1C=CC=CC=1)=O

Computed Properties

  • Exact Mass: 242.0805
  • Monoisotopic Mass: 242.08037557g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 2
  • Complexity: 354
  • 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: 0.8
  • Topological Polar Surface Area: 78.1?2

Experimental Properties

  • Density: 1.457±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: >300 oC
  • Solubility: Almost insoluble (0.056 g/l) (25 o C),
  • PSA: 78.09

3-benzyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Pricemore >>

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A2B Chem LLC
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