Cas no 90162-60-0 (1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione)

1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione structure
90162-60-0 structure
Product Name:1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CAS No:90162-60-0
MF:C11H16N4O2
MW:236.270341873169
MDL:MFCD00865151
CID:804346
PubChem ID:65681
Update Time:2024-03-01

1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Chemical and Physical Properties

Names and Identifiers

    • 1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(2-methylpropyl)-
    • 1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
    • 1,3-Dimethyl-7-isobutyl-xanthine
    • 7-isobutyl-1,3-dimethylxanthine
    • 7-Isobutyltheophylline
    • Isbufilina [INN-Spanish]
    • Isbufylline
    • Isbufylline [INN]
    • Isbufyllinum [INN-Latin]
    • TE-06
    • Theophylline,7-isobutyl
    • 1,3-Dimethyl-7-isobutylxanthine
    • 3,7-Dihydro-1,3-dimethyl-7-(2-methylpropyl)-1H-purine-2,6-dione (ACI)
    • 1,3-Dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
    • 1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
    • MDL： MFCD00865151
    • Inchi： 1S/C11H16N4O2/c1-7(2)5-15-6-12-9-8(15)10(16)14(4)11(17)13(9)3/h6-7H,5H2,1-4H3
    • InChI Key： WHUWQSQEVISUMC-UHFFFAOYSA-N
    • SMILES： O=C1N(C)C(=O)N(C)C2N=CN(C1=2)CC(C)C

Computed Properties

  • Exact Mass: 236.12700
  • Monoisotopic Mass: 236.127
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 2
  • Complexity: 344
  • 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: 58.4A^2

Experimental Properties

  • Density: 1.30±0.1 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 425°C at 760 mmHg
  • Flash Point: 210.8°C
  • Refractive Index: 1.625
  • Solubility: Slightly soluble (5.9 g/l) (25 o C),
  • PSA: 61.82000
  • LogP: 0.08970

1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Enamine
EN300-26476833-0.05g
1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
 90162-60-0 90%
0.05g
 $189.0 2023-09-14

1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Potassium carbonate Solvents: Dimethylformamide ;  2 d, 105 °C
Reference
Caffeine and theophylline as sustainable, biosourced NHC ligand precursors for efficient palladium-catalyzed Suzuki-Miyaura cross-coupling reactions
Mazars, Francois; Zaragoza, Guillermo; Delaude, Lionel, Journal of Organometallic Chemistry, 2022, 978,

Production Method 2

Reaction Conditions
1.1 Reagents: Sodium hydroxide Catalysts: Benzyltriethylammonium bromide ,  Polyethylene glycol Solvents: Dimethylformamide ;  3.5 h, reflux
Reference
Improved synthesis of isbufylline
Zhang, Zhongmin; Qian, Li; Li, Yubo; Liu, Xuchao, Zhongguo Yiyao Gongye Zazhi, 2001, 32(12), 534-535

Production Method 3

Reaction Conditions
Reference
Xanthine derivatives and pharmaceutical compositions containing them
, Belgium, , ,

1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Raw materials

1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Preparation Products

1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Related Literature

Related Categories

90162-60-0 (1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione) Related Products

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