1,3-Dimethyl-7,8-diphenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Basic information
- CAS
36184-12-0- Standard SMILES
Cn1c(=O)c2c(nc3n(-c4ccccc4)c(-c4ccccc4)cn23)n(C)c1=O- InChIKey
QNOZYVNQDBMUMS-UHFFFAOYSA-N- Molecular formula
- C21H17N5O2
- Average molar mass
- 371.4 g/mol
- Monoisotopic mass
- 371.1382248
Names & identifiers
- Preferred name
- 1,3-Dimethyl-7,8-diphenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
- IUPAC
- 2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione
- English name
- 2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione
- Molecular formula
- C21H17N5O2
- Molecular weight
- 371.39
Names & synonyms
1,3-Dimethyl-7,8-diphenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione1,3-dimethyl-7,8-diphenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione36184-12-0ChemDiv1_028088Oprea1_267808HMS666M16QNOZYVNQDBMUMS-UHFFFAOYSA-NSTK744429AKOS005224308EU-0085877ST51011916
Show more names
1,3-DIMETHYL-7,8-DIPHENYL-1H-IMIDAZO(2,1-F)PURINE-2,4(3H,8H)-DIONE1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 1,3-dimethyl-7,8-diphenyl-
SR-01000530825SR-01000530825-11,3-Dimethyl-7,8-diphenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione #5,7-Dimethyl-1,2-diphenyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
Database identifiers
- CAS
36184-12-0- PubChem CID
- 632880
- EC Number
- 122-817-2
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 630
Physicochemical properties
- Melting point
- 257 · 257-259 °C(Solv: N,N-dimethylformamide (68-12-2); water (7732-18-5))
- Boiling point
- 522.8 · 522.8±60.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 5.82 · 5.82±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
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Compound notes
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