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| CAS No.: | 175137-25-4 |
|---|---|
| Name: | 2,4-DIAMINO-6-(4-FLUOROPHENYL)PYRIMIDINE |
| Molecular Structure: | |
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| Formula: | C10H9FN4 |
| Molecular Weight: | 204.2 |
| Synonyms: | 6-(4-Fluorophenyl)pyrimidine-2,4-diamine;2,4-Diamino-6-(4-fluorophenyl)pyrimidine; |
| Density: | 1.361 g/cm3 |
| Melting Point: | 164 °C |
| Boiling Point: | 493.9 °C at 760 mmHg |
| Flash Point: | 252.5 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 77.82000 |
| LogP: | 2.60950 |
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Specification
The 2,4-Pyrimidinediamine,6-(4-fluorophenyl)-, with the CAS registry number 175137-25-4, is also known as 2,4-Diamino-6-(4-fluorophenyl)pyrimidine. This chemical's molecular formula is C10H9FN4 and molecular weight is 204.2. What's more, its systematic name is 6-(4-fluorophenyl)pyrimidine-2,4-diamine.
Physical properties of 2,4-Pyrimidinediamine,6-(4-fluorophenyl)- are: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.25; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.03; (7)ACD/KOC (pH 5.5): 5.86; (8)ACD/KOC (pH 7.4): 55.91; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.26 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 55.49 cm3; (15)Molar Volume: 149.9 cm3; (16)Polarizability: 21.99×10-24cm3; (17)Surface Tension: 66.2 dyne/cm; (18)Density: 1.361 g/cm3; (19)Flash Point: 252.5 °C; (20)Enthalpy of Vaporization: 76.12 kJ/mol; (21)Boiling Point: 493.9 °C at 760 mmHg; (22)Vapour Pressure: 6.74E-10 mmHg at 25°C.
Preparation of 2,4-Pyrimidinediamine,6-(4-fluorophenyl)-: this chemical can be prepared by (4-fluoro-phenyl)-dihydroxy-borane and 6-chloro-pyrimidine-2,4-diamine by heating. This reaction will need reagent aq. Na2CO3 and solvent 1,2-dimethoxy-ethane. This reaction will also need catalyst Pd(PPh3)4. The yield is about 86%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C2=CC(=NC(=N2)N)N)F
(2)InChI: InChI=1S/C10H9FN4/c11-7-3-1-6(2-4-7)8-5-9(12)15-10(13)14-8/h1-5H,(H4,12,13,14,15)
(3)InChIKey: UJHDGCSPZQBXEB-UHFFFAOYSA-N