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| CAS No.: | 61667-16-1 |
|---|---|
| Name: | N-Benzyl-6-chloro-4-pyrimidinamine |
| Molecular Structure: | |
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| Formula: | C11H10ClN3 |
| Molecular Weight: | 219.673 |
| Synonyms: | N-Benzyl-6-chloro-4-pyrimidinamine; |
| Density: | 1.307 g/cm3 |
| Melting Point: | 116-117℃ |
| Boiling Point: | 381 °C at 760 mmHg |
| Flash Point: | 184.2 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 37.81000 |
| LogP: | 2.81510 |
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- Total:16 Page 1 of 1 1
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Specification
The 4-Pyrimidinamine, 6-chloro-N-(phenylmethyl)-, with the CAS registry number 61667-16-1, is also known as N-Benzyl-6-chloro-4-pyrimidinamine. This chemical's molecular formula is C11H10ClN3 and molecular weight is 219.6702. What's more, its IUPAC name is N-Benzyl-6-chloropyrimidin-4-amine. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 4-Pyrimidinamine, 6-chloro-N-(phenylmethyl)- are: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 231.02; (6)ACD/BCF (pH 7.4): 231.16; (7)ACD/KOC (pH 5.5): 1711.74; (8)ACD/KOC (pH 7.4): 1712.77; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.02 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 61.42 cm3; (15)Molar Volume: 167.9 cm3; (16)Polarizability: 24.35×10-24 cm3; (17)Surface Tension: 57.4 dyne/cm; (18)Density: 1.307 g/cm3; (19)Flash Point: 184.2 °C; (20)Enthalpy of Vaporization: 62.92 kJ/mol; (21)Boiling Point: 381 °C at 760 mmHg; (22)Vapour Pressure: 5.25E-06 mmHg at 25 °C.
Uses of 4-Pyrimidinamine, 6-chloro-N-(phenylmethyl)-: it is used to produce other chemicals. For example, it is used to produce N-Benzyl-N'-cyclohexyl-pyrimidine-4, 6-diamine. This reaction needs reagents Cyclohexylamine and Diisopropylethyl amine. Meanwhile, it needs solvent Propan-2-ol. The reaction time is 60 minutes with reaction temperature of 160 °C. The yield is about 58 %. Other condition of this reaction is Irradiation.
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You can still convert the following datas into molecular structure:
(1) SMILES: Clc2ncnc(NCc1ccccc1)c2
(2) InChI: InChI=1/C11H10ClN3/c12-10-6-11(15-8-14-10)13-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,13,14,15)
(3) InChIKey: XARFPUIPIOPYGA-UHFFFAOYAX