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CAS No.: | 271-70-5 |
---|---|
Name: | DEAZAPURINE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C6H5N3 |
Molecular Weight: | 119.126 |
Synonyms: | 1H-Pyrrolo[2,3-d]pyrimidine(8CI,9CI);3H-Pyrrolo[2,3-d]pyrimidine;7-Deazapurine;NSC 94210;7H-Pyrrolo[2,3-d]pyrimidine; |
Density: | 1.348 g/cm3 |
Melting Point: | 133 °C |
Boiling Point: | 288.3 °C at 760 mmHg |
Flash Point: | 141.8 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 41.57000 |
LogP: | 0.95790 |
Conditions | Yield |
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With hydrogen; palladium 10% on activated carbon In methanol under 760.051 Torr; for 16h; | 98% |
With ammonium formate; 20% Pd(OH)2 on carbon In methanol for 2h; Heating / reflux; | 97% |
With hydrogen; palladium on activated charcoal | 84% |
With ammonium hydroxide; hydrogen; palladium on activated charcoal In ethanol at 20℃; for 6h; | 83.7% |
With hydrogen; palladium 10% on activated carbon In methanol at 20℃; |
7H-pyrrolo[2,3-d]pyrimidine
Conditions | Yield |
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With hydrogenchloride In methanol for 0.5h; Heating; | 71% |
Conditions | Yield |
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nickel In ammonium hydroxide for 0.5h; Heating; | 69% |
1,2,3,4-tetrahydronaphthalen-2 ol
4-chloro-1H-pyrrolo[2,3-d]pyrimidine
7H-pyrrolo[2,3-d]pyrimidine
Conditions | Yield |
---|---|
With potassium hydroxide In aqueous potassium hydroxide | 65% |
1,2,3,4-tetrahydro-naphthalene-2-thiol
4-chloro-1H-pyrrolo[2,3-d]pyrimidine
7H-pyrrolo[2,3-d]pyrimidine
Conditions | Yield |
---|---|
In methanol; methanolic potassium hydroxide | 65% |
ethyl 2-cyano-4,4-diethoxybutyrate
7H-pyrrolo[2,3-d]pyrimidine
Conditions | Yield |
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Multi-step reaction with 5 steps 1: 64 percent / NaOEt 2: 92 percent / aq. HCl 3: 81 percent / H2 / Raney Ni 4: 66 percent / POCl3 5: 84 percent / H2 / Pd/C View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 66 percent / POCl3 2: 84 percent / H2 / Pd/C View Scheme | |
Multi-step reaction with 2 steps 1: 80 percent / P4S10 / pyridine / 3 h / Heating 2: 69 percent / finely divided nickel / aq. NH3 / 0.5 h / Heating View Scheme |
6-amino-5-(2,2-diethoxyethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
7H-pyrrolo[2,3-d]pyrimidine
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: 92 percent / aq. HCl 2: 81 percent / H2 / Raney Ni 3: 66 percent / POCl3 4: 84 percent / H2 / Pd/C View Scheme |
2-thioxo-1,2,3,7-tetrahydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
7H-pyrrolo[2,3-d]pyrimidine
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 81 percent / H2 / Raney Ni 2: 66 percent / POCl3 3: 84 percent / H2 / Pd/C View Scheme |
7H-pyrrolo[2,3-d]pyrimidine
Conditions | Yield |
---|---|
With N-iodo-succinimide In acetonitrile at 20℃; for 2h; | 95% |
With N-iodo-succinimide In acetonitrile for 2h; | 94% |
With N-iodo-succinimide In acetonitrile for 3h; | 85% |
With potassium hydroxide; iodine In N,N-dimethyl-formamide for 2h; Ambient temperature; | 70% |
With potassium hydroxide; iodine In N,N-dimethyl-formamide at 20℃; for 1h; |
The cas register number of 1H-Pyrrolo[2,3-d]pyrimidine is 271-70-5. It also can be called as 3H-Pyrrolo[2,3-d]pyrimidine and the IUPAC Name about this chemical is 7H-pyrrolo[2,3-d]pyrimidine. It belongs to the Pyrimidine.
Physical properties about 1H-Pyrrolo[2,3-d]pyrimidine are: (1)ACD/LogP: -0.42; (2)ACD/LogD (pH 5.5): -0.43; (3)ACD/LogD (pH 7.4): -0.42; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13.82; (7)ACD/KOC (pH 7.4): 14.09; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Polar Surface Area: 30.71Å2; (11)Index of Refraction: 1.715; (12)Molar Refractivity: 34.71 cm3; (13)Molar Volume: 88.3 cm3; (14)Polarizability: 13.76x10-24cm3; (15)Surface Tension: 73.9 dyne/cm; (16)Enthalpy of Vaporization: 50.64 kJ/mol; (17)Boiling Point: 288.3 °C at 760 mmHg; (18)Vapour Pressure: 0.00409 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: n1cc2c(nc1)ncc2
(2)InChI: InChI=1/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)
(3)InChIKey: JJTNLWSCFYERCK-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)
(5)Std. InChIKey: JJTNLWSCFYERCK-UHFFFAOYSA-N