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4-Aminopyrimidine-5-carbonitrile

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Name

4-Aminopyrimidine-5-carbonitrile

EINECS N/A
CAS No. 16357-69-0 Density 1.346 g/cm3
PSA 75.59000 LogP 0.51168
Solubility N/A Melting Point 251-255 °C(lit.)
Formula C5H4N4 Boiling Point 355.786 °C at 760 mmHg
Molecular Weight 120.114 Flash Point 168.974 °C
Transport Information UN 3439 Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-37/38-41-43
Molecular Structure Molecular Structure of 16357-69-0 (4-AMINOPYRIMIDINE-5-CARBONITRILE) Hazard Symbols HarmfulXn
Synonyms

4-Amino-5-cyanopyrimidine;4-Amino-5-pyrimidinecarbonitrile;

Article Data 23

4-Aminopyrimidine-5-carbonitrile Specification

This chemical is called 5-Pyrimidinecarbonitrile, 4-amino-, and its systematic name is 4-Aminopyrimidine-5-carbonitrile. With the CAS registry number is 16357-69-0, its product categories are Pyrazines, Pyrimidines & Pyridazines; Building Blocks; Heterocyclic Building Blocks. In addition, this chemical should be sealed in the cool and dry plcace, away from oxides, acid and alkali.

Other characteristics of the 5-Pyrimidinecarbonitrile, 4-amino- can be summarised as followings: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.61; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 1.73; (6)ACD/BCF (pH 7.4): 1.73; (7)ACD/KOC (pH 5.5): 51.37; (8)ACD/KOC (pH 7.4): 51.58; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.81 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 30.53 cm3; (15)Molar Volume: 89.2 cm3; (16)Polarizability: 12.1×10-24cm3; (17)Surface Tension: 86.3 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 169 °C; (20)Enthalpy of Vaporization: 60.1 kJ/mol; (21)Boiling Point: 355.8 °C at 760 mmHg; (22)Vapour Pressure: 3.05E-05 mmHg at 25°C.

Production method of this chemical: The 5-Pyrimidinecarbonitrile, 4-amino- could be obtained by the reactants of 3,3-Bis(dimethylamino)propennitril and acetic acid; formamidine salt. This reaction should be taken for 30 minutes at the temperature of 110 °C. The yield is 56 %. 

 

Uses of this chemical: The 5-Pyrimidinecarbonitrile, 4-amino- could react with benzoic acid hydrazide, and obtain the 5-(5-phenyl-2H-[1,2,4]triazol-3-yl)-pyrimidin-4-ylamine. This reaction needs the solvent of diphenyl ether. The yield is 38 %. The other condition is heating.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation, in contacting with skin and if swallowed. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: N#Cc1c(ncnc1)N
2.InChI: InChI=1/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)
3.InChIKey: JAIYUIOGVNRXEW-UHFFFAOYAY

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