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Doxofylline Structure

Doxofylline

Chemical Properties

Melting point 144-146°C
Boiling point 409.46°C (rough estimate)
Density  1.2896 (rough estimate)
refractive index  1.6000 (estimate)
RTECS  XH5135000
storage temp.  under inert gas (nitrogen or Argon) at 2-8°C
solubility  DMSO (Slightly), Methanol (Slightly)
form  Solid
pka 0.42±0.70(Predicted)
color  White to Off-White
Water Solubility  Soluble
Merck  14,3438
InChI InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
InChIKey HWXIGFIVGWUZAO-UHFFFAOYSA-N
SMILES N1(CC2OCCO2)C2=C(N(C)C(=O)N(C)C2=O)N=C1
CAS DataBase Reference 69975-86-6(CAS DataBase Reference)
FDA UNII MPM23GMO7Z
ATC code R03DA11

Safety

Symbol(GHS)
Signal wordWarning
Hazard statements H302
Precautionary statements P264-P270-P301+P312+P330-P501-P301+P312a-P330-P501a
Hazard Codes  Xi
Risk Statements  36/37/38
Safety Statements  26-36/37
HS Code  29399990
Toxicity LD50 in mice (mg/kg): 841 orally; 215.6 i.v.; in rats: 1022.4 orally, 445 i.p. (Franzone)
NFPA 704:
0
1 0

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