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3-Isobutyl-1-methylxanthine

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Basic information
Standard English name
Cas No. 28822-58-4
Alias 3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione
Canonical Smiles CN1C(=O)N(CC(C)C)C2N=CNC=2C1=O
MDL No. MFCD00005584
Exact Mass 222.11168
Smiles O=C(N1C)N(CC(C)C)C2=C(NC=N2)C1=O
Security information
Character off-white powder
Storage Condition
Melting Point 200-201 °C(lit.)
Boiling Point 363.42°C (rough estimate)
Flash Point
Chemical Stability
Density 1.2042 (rough estimate)
Vapor Pressure
GHS
Signal Word
Dangerous Goods GHS07
Hazard Category H302
Hazard Codes
Prevention Guidelines
Hazard Statements
Safety Instructions P264;P270;P301+P312a;P330;P501a
Water Solubility
Storage Temp.
Hazardous Decomposition Products
Chirality
Biological Activity
Physicochemical Propertie
Transport Condition
HS Code
UN No.
Feature Warning
Useage
Inchi InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
InchiKey APIXJSLKIYYUKG-UHFFFAOYSA-N
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