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Name	2,4-Pyrimidinediamine,3-oxide	EINECS	616-121-2
CAS No.	74638-76-9	Density	1.693 g/cm³
PSA	90.39000	LogP	0.83690
Solubility	N/A	Melting Point	N/A
Formula	C₄H₆N₄O	Boiling Point	475.5 °C at 760 mmHg
Molecular Weight	126.118	Flash Point	241.374 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	2

2,4-Pyrimidinediamine,3-oxide Synthetic route

: 156-83-2
6-chloro-pyrimidine-2,4-diyldiamine

: 74638-76-9
2,4-diaminopyrimidine 3-N-oxide

Conditions

Conditions	Yield
With potassium hydroxide; hydrogen; palladium on activated charcoal In ethanol	69%

: 156-81-0
2,4-diaminopyrimidine

: 74638-76-9
2,4-diaminopyrimidine 3-N-oxide

Conditions

Conditions	Yield
With dihydrogen peroxide In trifluoroacetic acid 1.) 0 deg C, 3 h, 2.) 20 deg C, 12 h; Yield given;

: 156-81-0
2,4-diaminopyrimidine

A: 74638-76-9
2,4-diaminopyrimidine 3-N-oxide

B: 2,4-diaminopyrimidine 1-oxide

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid In 1,4-dioxane for 4h; Ambient temperature; Yield given. Yields of byproduct given;

: 74638-76-9
2,4-diaminopyrimidine 3-N-oxide

A nicotinic acid salt: nicotinic acid salt

B: nicotinic acid salt of 2,4-diaminopyrimidine 3-oxide

Conditions

Conditions	Yield
In ethanol	A 78% B n/a

concentrated H2 SO4: concentrated H2 SO4

: 74638-76-9
2,4-diaminopyrimidine 3-N-oxide

: 141074-60-4
2,4-diamino-5-nitropyrimidine 3-oxide

Conditions

Conditions	Yield
With potassium hydroxide; nitric acid; sodium hydrogencarbonate In sulfuric acid; water	57%

concentrated sodium hydroxide: concentrated sodium hydroxide

: 74638-76-9
2,4-diaminopyrimidine 3-N-oxide

: 141074-55-7
2,4-diamino-5-bromopyrimidine 3-oxide

Conditions

Conditions	Yield
With N-Bromosuccinimide In methanol; water; acetone	50%

: 74638-76-9
2,4-diaminopyrimidine 3-N-oxide

: 5-chloropyrimidine-2,4-diamine 3-oxide

Conditions

Conditions	Yield
With N-chloro-succinimide In methanol at 20 - 45℃; for 1.5h;	46%

concentrated sodium hydroxide: concentrated sodium hydroxide

: 74638-76-9
2,4-diaminopyrimidine 3-N-oxide

: 5-chloropyrimidine-2,4-diamine 3-oxide

Conditions

Conditions	Yield
With N-chloro-succinimide In methanol; water	40%

2,4-Pyrimidinediamine,3-oxide Specification

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

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