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1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)

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Name

1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)

EINECS 200-362-1
CAS No. 5743-12-4 Density 1.23
PSA 61.82000 LogP -1.02930
Solubility 21.46g/L(25 oC) Melting Point 234-236.5 °C(lit.)
Formula C8H10N4O2.H2O Boiling Point 416.8 °C at 760 mmHg
Molecular Weight 212.21 Flash Point 205.9 °C
Transport Information UN 1544 6.1/PG 3 Appearance N/A
Safety 16-36/37-45 Risk Codes 22
Molecular Structure Molecular Structure of 5743-12-4 (CAFFEINE) Hazard Symbols HarmfulXn
Synonyms

1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-,monohydrate (9CI);3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate;1,3,7-Trimethylpurine-2,6-dione hydrate;

 

1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1) Specification

The CAS registry number of 1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1) is 5743-12-4. The IUPAC name is 1,3,7-trimethylpurine-2,6-dione hydrate. In addition, the molecular formula is C8H10N4O2.H2O and the molecular weight is 212.21. What's more, it should be stored in sealed container, and put in a cool and dry place. And the storage temperature is 2-8°C.

Physical properties about 1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1) are: (1)ACD/LogP: -0.13; (2)ACD/LogD (pH 5.5): -0.13; (3)ACD/LogD (pH 7.4): -0.13; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 20.22; (7)ACD/KOC (pH 7.4): 20.22; (8)#H bond acceptors: 6; (9)Polar Surface Area: 58.44 Å2; (10)Flash Point: 205.9 °C; (11)Enthalpy of Vaporization: 67.01 kJ/mol; (12)Boiling Point: 416.8 °C at 760 mmHg; (13)Vapour Pressure: 3.72E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. During using it, wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). And you should keep it away from sources of ignition and no smoking.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncn(c1C(=O)N2C)C)C.O
(2)InChI: InChI=1/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
(3)InChIKey: LCHGOKZNRDAXEK-UHFFFAOYAM

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