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CAS No.: | 74638-76-9 |
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Name: | 2,4-DIAMINO PYRIMIDINE-3-OXIDE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C4H6N4O |
Molecular Weight: | 126.118 |
Synonyms: | 2,4-Diaminopyrimidine3-N-oxide;Kopexil;pyrimidine-2,4-diamine 3-oxide;2,4-Diamino pyrimidine-3-oxide;2,4-pyrimidinediamine, 3-oxide;Pyrimidine-2,4-diamine 3-oxide; |
EINECS: | 616-121-2 |
Density: | 1.693 g/cm3 |
Boiling Point: | 475.5 °C at 760 mmHg |
Flash Point: | 241.374 °C |
PSA: | 90.39000 |
LogP: | 0.83690 |
6-chloro-pyrimidine-2,4-diyldiamine
2,4-diaminopyrimidine 3-N-oxide
Conditions | Yield |
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With potassium hydroxide; hydrogen; palladium on activated charcoal In ethanol | 69% |
2,4-diaminopyrimidine
2,4-diaminopyrimidine 3-N-oxide
Conditions | Yield |
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With dihydrogen peroxide In trifluoroacetic acid 1.) 0 deg C, 3 h, 2.) 20 deg C, 12 h; Yield given; |
2,4-diaminopyrimidine
A
2,4-diaminopyrimidine 3-N-oxide
Conditions | Yield |
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With 3-chloro-benzenecarboperoxoic acid In 1,4-dioxane for 4h; Ambient temperature; Yield given. Yields of byproduct given; |
2,4-diaminopyrimidine 3-N-oxide
Conditions | Yield |
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In ethanol | A 78% B n/a |
2,4-diaminopyrimidine 3-N-oxide
2,4-diamino-5-nitropyrimidine 3-oxide
Conditions | Yield |
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With potassium hydroxide; nitric acid; sodium hydrogencarbonate In sulfuric acid; water | 57% |
2,4-diaminopyrimidine 3-N-oxide
2,4-diamino-5-bromopyrimidine 3-oxide
Conditions | Yield |
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With N-Bromosuccinimide In methanol; water; acetone | 50% |
2,4-diaminopyrimidine 3-N-oxide
Conditions | Yield |
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With N-chloro-succinimide In methanol at 20 - 45℃; for 1.5h; | 46% |
2,4-diaminopyrimidine 3-N-oxide
Conditions | Yield |
---|---|
With N-chloro-succinimide In methanol; water | 40% |
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The 2,4-Pyrimidinediamine,3-oxide, with the CAS registry number 74638-76-9, has the systematic name of pyrimidine-2,4-diamine 3-oxide. It belongs to the product category of Pyrimidine. And the molecular formula of the chemical is C4H6N4O.
The characteristics of 2,4-Pyrimidinediamine,3-oxide are as followings: (1)ACD/LogP: -0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 90.39 Å2; (13)Index of Refraction: 1.742; (14)Molar Refractivity: 30.117 cm3; (15)Molar Volume: 74.514 cm3; (16)Polarizability: 11.939×10-24cm3; (17)Surface Tension: 87.443 dyne/cm; (18)Density: 1.693 g/cm3; (19)Flash Point: 241.374 °C; (20)Enthalpy of Vaporization: 73.903 kJ/mol; (21)Boiling Point: 475.5 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Nc1ccnc(N)[n+]1[O-]
(2)InChI: InChI=1/C4H6N4O/c5-3-1-2-7-4(6)8(3)9/h1-2H,5H2,(H2,6,7)
(3)InChIKey: SGHQFNHCCOBUKB-UHFFFAOYAP