108-53-2

Name Isocytosine
CAS 108-53-2
EINECS(EC#) 203-592-0
Molecular Formula C4H5N3O
MDL Number MFCD00057557
Molecular Weight 111.1
MOL File 108-53-2.mol
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Chemical Properties

Appearance White to Off-White Solid
Melting point  275°C
density  1.55±0.1 g/cm3(Predicted)
storage temp.  Keep in dark place,Inert atmosphere,Room temperature
solubility  DMSO (Slightly)
form  Crystalline Powder
pka 9.59±0.40(Predicted)
color  White to off-white
biological source synthetic (organic)
Water Solubility  Soluble in DMF, DMSO, hot water, and AcOH.
Usage A useful intermediate for chemical modifications of base and sugar moieties in natural nucleosides
Detection Methods HPLC,NMR
InChI InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
InChIKey XQCZBXHVTFVIFE-UHFFFAOYSA-N
SMILES C1(N)NC=CC(=O)N=1
CAS DataBase Reference 108-53-2(CAS DataBase Reference)

Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H302-H319
Precautionary statements  P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Hazard Codes  Xn
Risk Statements 
R22:Harmful if swallowed.
R36:Irritating to the eyes.
Safety Statements 
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
WGK Germany  3
HS Code  29335990
Storage Class 11 - Combustible Solids
Hazard Classifications Acute Tox. 4 Oral
Eye Irrit. 2

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