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CAS No. : | 22978-25-2 | MDL No. : | MFCD01215270 |
Formula : | C13H9ClN2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DNTSIBUQMRRYIU-UHFFFAOYSA-N |
M.W : | 276.68 | Pubchem ID : | 644213 |
Synonyms : |
|
Chemical Name : | 2-Chloro-5-nitro-N-phenylbenzamide |
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 74.49 |
TPSA : | 74.92 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.08 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 4.09 |
Log Po/w (WLOGP) : | 3.31 |
Log Po/w (MLOGP) : | 2.46 |
Log Po/w (SILICOS-IT) : | 1.04 |
Consensus Log Po/w : | 2.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.34 |
Solubility : | 0.0128 mg/ml ; 0.0000462 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.37 |
Solubility : | 0.00118 mg/ml ; 0.00000428 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.91 |
Solubility : | 0.0034 mg/ml ; 0.0000123 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.02 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-H319 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | With triethylamine In dichloromethane at 0 - 20℃; for 0.333333 h; | To a stirred solution of 2-chloro-5-nitrobenzoyl chloride (5.03 g, 22.9 mmol) and triethylamine (3.51 mL, 25.1 mmol) in CH2Cl2 maintained under nitrogen at 0° C. was added dropwise aniline (2.19 mL, 24.0 mmol). The resulting solution was stirred for 5 min at 0° C. and then for 15 min at room temperature. This solution was then diluted with ethyl acetate (EtOAc) (300 mL) and washed sequentially with 1.0 M HCl, water, 1.0 M NaHCO3, and brine (100 mL each). The organic solution was then dried over MgSO4 and concentrated by rotary evaporation to give a light yellow solid (5.32 g) which was recrystallized from EtOAc to provide the title compound as a white solid (3.34 g, 53percent): mp 155-156° C.; 1H NMR (CDCl3, 400 MHz) percent 8.63 (d, 1H, J) 2.7), 8.28 (dd, 1H, J) 2.7, 8.9), 7.81 (br s, 1H) 7.68-7.63 (m, 3H), 7.42 (t, 2H, J) 7.9), 7.23 (t, 1H, J) 7.5); MS (ES-) mle 275.1 (MH)-; Anal. Calcd. for C13H9C11N2O3: C, 56.43; H, 3.28; N, 10.13; Found: C, 56.33; H, 3.30; N, 10.03. |