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

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Name
CAFFEINE
EINECS 200-362-1
CAS No. 5743-12-4
Density 1.23
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
Safety 16-36/37-45
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
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;
PSA 61.82000
LogP -1.02930

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

Product Name

CAFFEINE

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

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