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| CAS No.: | 16357-69-0 |
|---|---|
| Name: | 4-AMINOPYRIMIDINE-5-CARBONITRILE |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C5H4N4 |
| Molecular Weight: | 120.114 |
| Synonyms: | 4-Amino-5-cyanopyrimidine;4-Amino-5-pyrimidinecarbonitrile; |
| Density: | 1.346 g/cm3 |
| Melting Point: | 251-255 °C(lit.) |
| Boiling Point: | 355.786 °C at 760 mmHg |
| Flash Point: | 168.974 °C |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 20/21/22-37/38-41-43 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3439 |
| PSA: | 75.59000 |
| LogP: | 0.51168 |
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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 %.
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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.
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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