Cas no 76-94-8 (2,4,6(1H,3H,5H)-Pyrimidinetrione,5-methyl-5-phenyl-)

2,4,6(1H,3H,5H)-Pyrimidinetrione,5-methyl-5-phenyl- structure
76-94-8 structure
Product Name:2,4,6(1H,3H,5H)-Pyrimidinetrione,5-methyl-5-phenyl-
CAS No:76-94-8
MF:C11H10N2O3
MW:218.20870256424
CID:564348
PubChem ID:66160
Update Time:2025-04-19

2,4,6(1H,3H,5H)-Pyrimidinetrione,5-methyl-5-phenyl- Chemical and Physical Properties

Names and Identifiers

    • 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-methyl-5-phenyl-
    • Heptobarbital
    • 5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
    • 5-methyl-5-phenylbarbituric acid
    • 5-Methyl-5-phenyl-barbitursaeure
    • 5-Methyl-5-phenylbarbityric acid
    • 5-methyl-5-phenyl-pyrimidine-2,4,6-trione
    • 5-Phenyl-5-methylbarbituric acid
    • Eudan
    • Mephebarbital
    • Methylphenylbarbital
    • Phenylmethylbarbituric acid
    • Rutonal
    • Heptobarbital (1mg/ml in Acetonitrile)
    • Q15409436
    • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-methyl-5-phenyl-
    • BDBM50099127
    • 5-methyl-5-phenyl-barbituric acid
    • BRN 0201825
    • NSC80543
    • Phenylmethylbarbituric Acid (5-Methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione)
    • 76-94-8
    • UNII-GFR227X6YY
    • EINECS 200-994-8
    • 5-24-09-00283 (Beilstein Handbook Reference)
    • 5-methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
    • LSAOZCAKUIANSQ-UHFFFAOYSA-N
    • SCHEMBL77738
    • NSC 80543
    • 5-Methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
    • PHENYLMETHYLBARBITURIC ACID [MI]
    • 2,6(1H,3H,5H)-Pyrimidinetrione, 5-methyl-5-phenyl-
    • NSC-80543
    • GFR227X6YY
    • PHENOBARBITAL IMPURITY C [EP IMPURITY]
    • Barbituric acid, 5-methyl-5-phenyl-
    • PHENOBARBITAL SODIUM IMPURITY C [EP IMPURITY]
    • DTXSID00226900
    • CHEBI:134900
    • NS00037866
    • CHEMBL329617
    • Inchi： 1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)
    • InChI Key： LSAOZCAKUIANSQ-UHFFFAOYSA-N
    • SMILES： O=C1C(C(NC(N1)=O)=O)(C)C1C=CC=CC=1

Computed Properties

  • Exact Mass: 218.06900
  • Monoisotopic Mass: 218.069
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 1
  • Complexity: 325
  • 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
  • Surface Charge: 0
  • Tautomer Count: 5
  • XLogP3: nothing
  • Topological Polar Surface Area: 75.3A^2

Experimental Properties

  • Density: 1.2699 (rough estimate)
  • Melting Point: 226°
  • Boiling Point: 358.89°C (rough estimate)
  • Refractive Index: 1.5300 (estimate)
  • PSA: 75.27000
  • LogP: 0.96790

2,4,6(1H,3H,5H)-Pyrimidinetrione,5-methyl-5-phenyl- Security Information

  • Hazardous Material transportation number：UN 3249
  • Safety Term：6.1(b)
  • Packing Group：III
  • Packing Group：III
  • Hazard Level：6.1(b)
  • HazardClass：6.1(b)
  • PackingGroup：III

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