CAS No.5413-85-4,5-Amino-4,6-dichloropyrimidine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5413-85-4
Name:	5-Amino-4,6-dichloropyrimidine
Article Data:	31

Formula:	C₄H₃Cl₂N₃
Molecular Weight:	163.994
Synonyms:	5-Pyrimidinamine, 4,6-dichloro-;4,6-Dichloro-5-aminopyrimidine;Pyrimidine, 5-amino-4,6-dichloro-;4,6-dichloropyrimidin-5-amine;4,6-Dichloropyrimidin-5-ylamine;
EINECS:	226-503-7
Density:	1.606 g/cm³
Melting Point:	145-148 °C(lit.)
Boiling Point:	267.1 °C at 760 mmHg
Flash Point:	115.3 °C
Solubility:	slightly soluble in water
Appearance:	Yellowish-brown crystals or powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-24/25
PSA:	51.80000
LogP:	1.94680

Synthetic route

: 4316-93-2
4,6-dichloro-5-nitropyrimidine

: 5413-85-4
5-amino-4,6-dichloropyridimine

Conditions

Conditions	Yield
With tin(ll) chloride In ethanol for 1h; Heating;	99%
With tin(ll) chloride In ethanol for 0.333333h; Heating;	91%
With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; for 4h;	86%

: 7-((3aR,4R,6R,6aR)-6-(((tert-butyldimethylsilyl)oxy)methyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

: 5413-85-4
5-amino-4,6-dichloropyridimine

Conditions

Conditions	Yield
	64%

: 69340-97-2
5-amino-4,6-dihydroxy-pyrimidine

: 5413-85-4
5-amino-4,6-dichloropyridimine

Conditions

Conditions	Yield
With tetraethylammonium chloride; trichlorophosphate at 80 - 110℃; for 3h;	54.1%
With trichlorophosphate at 110℃; for 48h; Inert atmosphere; Sealed tube;	44 mg
With trichlorophosphate at 110℃; for 48h; Sealed tube; Inert atmosphere;	44 mg

: 64-18-6
formic acid

: 5413-85-4
5-amino-4,6-dichloropyridimine

: 123240-66-4
4,6-dichloro-5-formamidopyrimidine

Conditions

Conditions	Yield
With acetic anhydride at 20℃; for 2h;	100%
With acetic anhydride at 0 - 20℃; for 2.5h;	100%
With acetic acid at 0 - 30℃; Autoclave; Large scale;	89.7%

: 5413-85-4
5-amino-4,6-dichloropyridimine

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: N-(2-amino-4,6-dichloropyrimidin-5-yl)-N',N'-dimethylimidoformamide

Conditions

Conditions	Yield
With thionyl chloride at 0 - 20℃; for 1h; Inert atmosphere;	100%

: 5413-85-4
5-amino-4,6-dichloropyridimine

: 138405-07-9
(+/-)-(1β,3α,4β)-3,4-bis(hydroxymethyl)-1-cyclobutylamine

: 138405-08-0
(+/-)-5-amino-4-chloro-6-<<(1β,3α,4β)-3,4-bis(hydroxymethyl)cyclopentan-1-yl>amino>pyrimidine

Conditions

Conditions	Yield
With triethylamine In butan-1-ol for 48h; Heating;	99%
With triethylamine In butan-1-ol at 100℃; for 48h;	48%

: 5413-85-4
5-amino-4,6-dichloropyridimine

: 57260-71-6
1-t-Butoxycarbonylpiperazine

: 853679-43-3
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate

Conditions

Conditions	Yield
In triethylamine; toluene for 12h; Heating / reflux;	99%

: 5413-85-4
5-amino-4,6-dichloropyridimine

: 63-74-1
sulfanilamide

: 4-((5-amino-6-chloropyrimidin-4-yl)amino)benzenesulfonamide

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In 1,4-dioxane; water Reflux;	99%

: 5413-85-4
5-amino-4,6-dichloropyridimine

: 88474-32-2
4-chloro-5-cyano-1,2,3-triazole

Conditions

Conditions	Yield
With hydrogenchloride; sodium nitrite In water 1.)-5 deg C, 1.5 h 2.)20 deg C, 1.5 h;	98%

: 5413-85-4
5-amino-4,6-dichloropyridimine

: 106-47-8
4-chloro-aniline

: 103505-49-3
6-chloro-N4-(4-chlorophenyl)-4,5-pyrimidinediamine

Conditions

Conditions	Yield
With hydrogenchloride In ethanol; water at 20 - 82℃; for 79h;	98%
With hydrogenchloride In ethanol; water at 20 - 82℃; for 79h;	98%
With hydrogenchloride In ethanol; water at 20 - 82℃; for 79h;	98%

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Specification

The IUPAC name of 5-Amino-4,6-dichloropyrimidine is 4,6-dichloropyrimidin-5-amine. With the CAS registry number 5413-85-4 and EINECS 226-503-7, it is also named as 5-Pyrimidinamine, 4,6-dichloro-. The product's categories are Pyridines, Pyrimidines, Purines and Pteredines; Pyrimidines; Heterocyclic Compounds; Bases & Related Reagents; Heterocycles; Nucleotides; Building Blocks; Heterocyclic Building Blocks. It is yellowish-brown crystals or powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, kept away from direct sunshine and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 2.23; (6)ACD/BCF (pH 7.4): 2.23; (7)ACD/KOC (pH 5.5): 61.73; (8)ACD/KOC (pH 7.4): 61.73; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.02 Å²; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 36.46 cm³; (15)Molar Volume: 102 cm³; (16)Polarizability: 14.45×10^-24 cm³; (17)Surface Tension: 68 dyne/cm; (18)Density: 1.606 g/cm³; (19)Flash Point: 115.3 °C; (20)Enthalpy of Vaporization: 50.51 kJ/mol; (21)Boiling Point: 267.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00832 mmHg at 25°C.

Preparation of 5-Amino-4,6-dichloropyrimidine: It can be obtained by 4,6-dichloro-5-nitro-pyrimidine. This reaction needs reagent SnCl₂*2H₂O and solvent ethanol by heating. The reaction time is 20 min. The yield is 91%.

Uses of 5-Amino-4,6-dichloropyrimidine: It is an intermediate in the production of many biological inhibitors. And it can react with furfurylamine to get 6-chloro-N⁴-furfuryl-pyrimidine-4,5-diyldiamine. This reaction needs reagent triethylamine and solvent butan-1-ol at ambient temperature. The reaction time is 2 hours. The yield is 78%.

5-Amino-4,6-dichloropyrimidine can react with furfurylamine to get 6-chloro-N4-furfuryl-pyrimidine-4,5-diyldiamine

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:Clc1ncnc(Cl)c1N
2. InChI:InChI=1/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2
3. InChIKey:NIGDWBHWHVHOAD-UHFFFAOYAN