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| CAS No.: | 84088-42-6 |
|---|---|
| Name: | Roquinimex |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C18H16N2O3 |
| Molecular Weight: | 308.337 |
| Synonyms: | ABR 212616;FCF 89;LS 2616;Linomide;PNU 212616;Roquinimex; |
| Density: | 1.357g/cm3 |
| Melting Point: | 200-204° |
| Boiling Point: | 436.187 °C at 760 mmHg |
| Flash Point: | 217.598 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36/37 |
| Transport Information: | UN 2811 |
| PSA: | 62.54000 |
| LogP: | 2.52070 |
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- Total:23 Page 1 of 1 1
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Specification
The Roquinimex, with cas registry number 84088-42-6, belongs to the following product categories: Antitumour. It has the systematic name of 4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide. And its IUPAC name is 2-hydroxy-N,1-dimethyl-4-oxo-N-phenylquinoline-3-carboxamide.
Physical properties about this chemical are: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 2; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 32; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 60.85 Å2; (12)Index of Refraction: 1.686; (13)Molar Refractivity: 86.475 cm3; (14)Molar Volume: 227.205 cm3; (15)Polarizability: 34.281×10-24cm3; (16)Surface Tension: 65.646 dyne/cm; (17)Enthalpy of Vaporization: 73.002 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-methyl-1H-benzo[d][1,3]oxazine-2,4-dione and N-methyl-N-phenyl-malonamic acid methyl ester. This reaction will need reagent NaH and solvent dimethylformamide. The reaction time is 1 hour(s) with reaction temperature of 80 ℃. The yield is about 50%.
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When you are using this chemical, please be cautious about it as the following:
The Roquinimex is harmful if swallowed. When use it, wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: CN(c1ccccc1)C(=O)C\3=C(/O)c2ccccc2N(C)C/3=O
(2)InChI: InChI=1/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3
(3)InChIKey: SGOOQMRIPALTEL-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3
(5)Std. InChIKey: SGOOQMRIPALTEL-UHFFFAOYSA-N