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| CAS No.: | 56621-93-3 |
|---|---|
| Name: | 2-Pyrimidinecarbonitrile, 5-amino- (9CI) |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C5H4N4 |
| Molecular Weight: | 120.11206 |
| Synonyms: | 2-Cyano-5-aminopyrimidine;2-Cyano-5-pyrimidinamine;5-Amino-2-cyanopyrimidine;5-Amino-2-pyrimidinecarbonitrile; |
| Density: | 1.34 g/cm3 |
| Melting Point: | 230-231 °C(Solv: ethanol (64-17-5)) |
| Boiling Point: | 367.3 °C at 760 mmHg |
| Flash Point: | 175.9 °C |
| Appearance: | White to light yellow crystal powder |
| PSA: | 75.59000 |
| LogP: | 0.51168 |
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Specification
The CAS register number of 2-Pyrimidinecarbonitrile,5-amino- is 56621-93-3. It also can be called as 5-Amino-2-cyanopyrimidine and the systematic name about this chemical is 5-aminopyrimidine-2-carbonitrile. The molecular formula about this chemical is C5H4N4 and the molecular weight is 120.11206. It belongs to the following product categories which include Pyrimidine; Amines and Anilines; Heterocycles and so on.
Physical properties about 2-Pyrimidinecarbonitrile,5-amino- are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 12.08; (4)ACD/KOC (pH 7.4): 12.08; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 75.59Å2; (9)Index of Refraction: 1.6; (10)Molar Refractivity: 30.53 cm3; (11)Molar Volume: 89.2 cm3; (12)Polarizability: 12.1x10-24cm3; (13)Surface Tension: 86.3 dyne/cm; (14)Flash Point: 175.9 °C; (15)Enthalpy of Vaporization: 61.38 kJ/mol; (16)Boiling Point: 367.3 °C at 760 mmHg; (17)Vapour Pressure: 1.38E-05 mmHg at 25°C.
Uses of 2-Pyrimidinecarbonitrile,5-amino-: it can be used to produce 5-[(4-butoxy-benzylidene)-amino]-pyrimidine-2-carbonitrile with 4-pentyloxy-benzaldehyde at heating. This reaction will need reagent piperidine and solvent toluene with reaction time of 6 hours. The yield is about 73%.
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You can still convert the following datas into molecular structure:
(1)SMILES: Nc1cnc(C#N)nc1
(2)InChI: InChI=1/C5H4N4/c6-1-5-8-2-4(7)3-9-5/h2-3H,7H2
(3)InChIKey: NOMODHWDBMCWFQ-UHFFFAOYAV