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4005-49-6

Name N-(5H-Purin-6-yl)benzamide
CAS 4005-49-6
EINECS(EC#) 629-048-6
Molecular Formula C12H9N5O
MDL Number MFCD00037927
Molecular Weight 239.23
MOL File 4005-49-6.mol

Chemical Properties

Melting point  242-244°C
density  1.494 g/cm3
storage temp.  2-8°C
Water Solubility  Insoluble in water
form  powder to crystal
pka 11.98±0.20(Predicted)
color  White to Almost white
BRN  20585
InChI InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)
InChIKey QQJXZVKXNSFHRI-UHFFFAOYSA-N
SMILES C(NC1=C2C(=NC=N1)NC=N2)(=O)C1=CC=CC=C1
CAS DataBase Reference 4005-49-6(CAS DataBase Reference)

Safety Data

Hazard Codes  Xn,Xi
Risk Statements 
R22:Harmful if swallowed.
R43:May cause sensitization by skin contact.
Safety Statements 
S36/37:Wear suitable protective clothing and gloves .
WGK Germany  3
Hazard Note  Irritant
HS Code  29335990

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