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| CAS No.: | 956958-53-5 |
|---|---|
| Name: | XL147 |
| Molecular Structure: | |
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| Formula: | C21H16N6O2S2 |
| Molecular Weight: | 448.52 |
| Synonyms: | XL147;SAR245408;N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide,;N-[3-(Benzo[c][1,2,5]thiadiazol-5-ylaMino)quinoxalin-2-yl]-4-MethylbenzenesulfonaMide |
| Density: | 1.538 g/cm3 |
| Boiling Point: | 638.9 °C at 760 mmHg |
| Flash Point: | 340.2 °C |
| PSA: | 149.61000 |
| LogP: | 5.06300 |
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Specification
The XL147, with its CAS registry number 956958-53-5, has the systematic name of N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide. And it has the molecular formula of C21H16N6O2S2.
The characteristics of MK-3207 are as follows: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 128.8 Å2; (7)Index of Refraction: 1.772; (8)Molar Refractivity: 121.36 cm3; (9)Molar Volume: 291.4 cm3; (10)Polarizability: 48.11×10-24cm3; (11)Surface Tension: 91.2 dyne/cm; (12)Density: 1.538 g/cm3; (13)Flash Point: 340.2 °C; (14)Enthalpy of Vaporization: 94.35 kJ/mol; (15)Boiling Point: 638.9 °C at 760 mmHg; (16)Vapour Pressure: 3.22E-16 mmHg at 25°C.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=S(=O)(c1ccc(cc1)C)Nc2nc5ccccc5nc2Nc3ccc4nsnc4c3
(2)InChI:InChI=1/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
(3)InChIKey:MQMKRQLTIWPEDM-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
(5)Std. InChIKey:MQMKRQLTIWPEDM-UHFFFAOYSA-N