4-CHLORO-2-NITRO-1-(PHENYLSULFONYL)BENZENE CAS#: 86030-08-2; 凯望编码 (ChemWhat Code): 1212752
Identification
| 英文名 | 4-CHLORO-2-NITRO-1-(PHENYLSULFONYL)BENZENE CAS#: 86030-08-2 |
| IUPAC Name | 1-(benzenesulfonyl)-4-chloro-2-nitrobenzene |
| 分子结构 |  |
| CAS编号 | 86030-08-2 |
| 别名 | |
| 分子式 | C12H8ClNO4S |
| 分子量 | 297.71 |
| InChI | InChI=1S/C12H8ClNO4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8H |
| InChI Key | VZDUQPHKUBZMLW-UHFFFAOYSA-N |
| Isomeric SMILES | C1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-] |
Physical Data
| Appearance | White to off-white |
| Melting Point, °C | Solvent (Melting Point) |
| 121 | |
| 121 | ethanol |
| 121 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts | 13C | chloroform-d1 | 101 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With ammonium chloride; zinc In ethanol; water for 0.0125h; from 20 deg C to 40 deg C; | 83% |
| ith hydrogen; platinum In tetrahydrofuran |
Safety and Hazards
No data availabl
Other Data
| HS Code | |
| Storage | store at room temperature away from light; Sealed in dry. |
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 297.719 |
| logP | 3.51 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 88.34 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4-CHLORO-2-NITRO-1-(PHENYLSULFONYL)BENZENE also called 4-CHLORO-2-NITRO-1-(PHENYLSULFONYL)BENZENE, is a selective and ATP-competitive mitotic kinesin Kif18A inhibitor (IC50 = 1.7 μM); reversibly inhibits microtubule-stimulated Kif18A ATPase activity. BTB-1 shows cell toxicity with an EC50 values of 35.8μM. HeLa cells treated with 50μM BTB1 reveals severe defects inspindle morphology and chromosome alignment.Treatment with high concentrations of BTB-1 does not result in elongated spindles. |
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