Cas no 5743-12-4 (1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate)

1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate structure
5743-12-4 structure
Product Name:1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate
CAS No:5743-12-4
MF:C8H12N4O3
MW:212.205881118774
MDL:MFCD09039097
CID:370091
PubChem ID:64119
Update Time:2025-04-19

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

Names and Identifiers

    • 1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)
    • ***
    • 1,3,7-trimethylpurine-2,6-dione,hydrate
    • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate
    • caffeine hydrate
    • Caffeine monohydrate
    • 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate
    • CAFFEINE HYDRATE [MART.]
    • CAFFEINE HYDRATE [JAN]
    • UNII-9T65I06326
    • 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate
    • 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione hydrate
    • EN300-26191761
    • D01453
    • FT-0623369
    • Caffeine hydrate (JP17)
    • CAFFEINE MONOHYDRATE [WHO-DD]
    • 1,3,7-trimethylpurine-2,6-dione;hydrate
    • CAFFEINE MONOHYDRATE [USP MONOGRAPH]
    • DTXSID50206015
    • 9T65I06326
    • CHEBI:31332
    • COFFEINUM MONOHYDRATE [WHO-IP LATIN]
    • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrate
    • CAFFEINE MONOHYDRATE [EP MONOGRAPH]
    • Caffeine (TN)
    • 5743-12-4
    • 1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-1,3,7-TRIMETHYL-, HYDRATE (1:1)
    • 1,3,7-TRIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE MONOHYDRATE
    • CAFFEINE MONOHYDRATE [WHO-IP]
    • SCHEMBL165192
    • Q27114278
    • Caffeine
    • MDL： MFCD09039097
    • Inchi： 1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
    • InChI Key： LCHGOKZNRDAXEK-UHFFFAOYSA-N
    • SMILES： O=C1C2=C(N=CN2C)N(C)C(N1C)=O.O

Computed Properties

  • Exact Mass: 212.09100
  • Monoisotopic Mass: 212.091
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 0
  • Complexity: 293
  • 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
  • Surface Charge: 0
  • Topological Polar Surface Area: 59.4

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.23
  • Melting Point: 234-236.5?°C(lit.)
  • Boiling Point: 416.8 °C at 760 mmHg
  • Flash Point: 205.9 °C
  • PSA: 71.05000
  • LogP: -1.09360
  • Solubility: Not determined

1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate Security Information

  • Hazardous Material transportation number：UN 1544 6
  • WGK Germany：1
  • Hazard Category Code： 22
  • Safety Instruction： S16; S36/37; S45
  • FLUKA BRAND F CODES：10
  • RTECS：EV6475000
  • Hazardous Material Identification： Xn
  • Risk Phrases：R22
  • Safety Term：S16-S36/37-S45
  • Storage Condition：2-8°C

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

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
FUJIFILM
032-20821-100mg
Caffeine
 5743-12-4
100mg
 JPY 4050 2023-09-15
Enamine
EN300-26191761-0.05g
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate
 5743-12-4 95%
0.05g
 $73.0 2024-06-18

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