117490-41-2

Name 1,7-Dimethylxanthine-[D6] (paraxanthine)
CAS 117490-41-2
Molecular Formula C7H8N4O2
MDL Number MFCD11656180
Molecular Weight 180.17
MOL File 117490-41-2.mol
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Chemical Properties

Melting point  294-296°C
storage temp.  -20°C
solubility  DMF: 10 mg/ml,DMSO: 10 mg/ml,Ethanol: 1 mg/ml,PBS (pH 7.2): 1 mg/ml
form  A crystalline solid
color  White to off-white
InChI 1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/i1D3,2D3
InChIKey QUNWUDVFRNGTCO-WFGJKAKNSA-N
SMILES [2H]C([2H])([2H])N1C(=O)Nc2ncn(c2C1=O)C([2H])([2H])[2H]

Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H302
Precautionary statements  P264-P270-P301+P312-P330-P501
Hazard Codes  Xn
Risk Statements 
WGK Germany  3
Storage Class 11 - Combustible Solids
Hazard Classifications Acute Tox. 4 Oral

Hazard Information

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