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| CAS No.: | 591-54-8 |
|---|---|
| Name: | 4-Aminopyrimidine |
| Molecular Structure: | |
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| Formula: | C4H5N3 |
| Molecular Weight: | 95.1038 |
| Synonyms: | pyrimidin-4-amine; |
| EINECS: | 200-158-5 |
| Density: | 1.216 g/cm3 |
| Melting Point: | 154-156 °C(lit.) |
| Boiling Point: | 240.7 °C at 760 mmHg |
| Flash Point: | 122.6 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | White to slightly beige crystals or powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 51.80000 |
| LogP: | 0.64000 |
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Specification
The 4-Aminopyrimidine with cas registry number of 591-54-8 belongs to the following categories: pyrimidine; amines; pyrazines, pyrimidines & pyridazines; imidazoles & benzimidazoles; building blocks; heterocyclic building blocks; pyrimidines. It is white to slightly beige crystals or powder. Besides, both its systematic name and IUPAC name are the same which is called pyrimidin-4-amine.
The physical properties about this chemical are: (1)ACD/LogP: -0.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.68; (4)ACD/LogD (pH 7.4): -0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.41; (8)ACD/KOC (pH 7.4): 17.05; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 26.67 cm3; (14)Molar Volume: 78.1 cm3; (15)Surface Tension: 64.3 dyne/cm; (16)Density: 1.216 g/cm3; (17)Flash Point: 122.6 °C; (18)Enthalpy of Vaporization: 47.76 kJ/mol; (19)Boiling Point: 240.7 °C at 760 mmHg; (20)Vapour Pressure: 0.0374 mmHg at 25°C.
Preparation of 4-Aminopyrimidine: there are many ways to prepare this chemical. Here is an example, it can be made by pyrimidine with reagent KNH2, KMnO4, and solvent liquid ammonia. The reaction time is about 10 min. You can get 72% yield.
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Uses of 4-Aminopyrimidine: it is always used in the organic synthesis. For example, it can produce 4-aminopyrimidine 1-oxide with reagent mCPBA and solvent acetonitrile at temperature of 60 ℃.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: n1ccc(nc1)N;
(2)InChI: InChI=1/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7);
(3)InChIKey: OYRRZWATULMEPF-UHFFFAOYAG