-
Name
5H-Pyrrolo[3,4-d]pyrimidine-5,7(6H)-dione (9CI)
- EINECS
- CAS No. 56606-38-3
- Article Data2
- CAS DataBase
- Density 1.586g/cm3
- Solubility
- Melting Point 255 °C(Solv: ethanol (64-17-5))
- Formula C6H3 N3 O2
- Boiling Point 270.15°C (rough estimate)
- Molecular Weight 149.109
- Flash Point
- Transport Information
- Appearance
- Safety An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4,5-Pyrimidinedicarboximide
- PSA 75.44000
- LogP -0.62940
Pyrimidine-4,5-dicarboxylic acid imide Chemical Properties
Molecule structure of Pyrimidine-4,5-dicarboxylic acid imide (CAS NO.56606-38-3):
IUPAC Name: Pyrrolo[3,4-d]pyrimidine-5,7-dione
Molecular Weight: 149.10692 g/mol
Molecular Formula: C6H3N3O2
Density: 1.586 g/cm3
Index of Refraction: 1.633
Molar Refractivity: 33.6 cm3
Molar Volume: 94 cm3
Polarizability: 13.32×10-24 cm3
Surface Tension: 81.1 dyne/cm
XLogP3-AA: -0.7
H-Bond Donor: 1
H-Bond Acceptor: 4
Tautomer Count: 3
Exact Mass: 149.022526
MonoIsotopic Mass: 149.022526
Topological Polar Surface Area: 72
Heavy Atom Count: 11
Complexity: 216
Canonical SMILES: C1=C2C(=NC=N1)C(=O)NC2=O
InChI: InChI=1S/C6H3N3O2/c10-5-3-1-7-2-8-4(3)6(11)9-5/h1-2H,(H,9,10,11)
InChIKey: BSXBDKGWSQDPPD-UHFFFAOYSA-N
Product Categories of Pyrimidine-4,5-dicarboxylic acid imide (CAS NO.56606-38-3): PYRIMIDINE
Pyrimidine-4,5-dicarboxylic acid imide Safety Profile
An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Pyrimidine-4,5-dicarboxylic acid imide Specification
Pyrimidine-4,5-dicarboxylic acid imide (CAS NO.56606-38-3) is also named as 3,5-Diazaphthalimid ; 3,5-Diazaphthalimid [German] ; BRN 0743420 ; 5H-Pyrrolo(3,4-d)pyrimidine, 5,7(6H)-dioxo- .
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