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CAS No. : | 40707-01-5 | MDL No. : | MFCD00047630 |
Formula : | C9H6ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BTNWNXWHFWYONH-UHFFFAOYSA-N |
M.W : | 211.60 | Pubchem ID : | 586755 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 53.02 |
TPSA : | 52.21 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 1.52 |
Log Po/w (XLOGP3) : | 1.83 |
Log Po/w (WLOGP) : | 1.15 |
Log Po/w (MLOGP) : | 1.9 |
Log Po/w (SILICOS-IT) : | 2.1 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.83 |
Solubility : | 0.311 mg/ml ; 0.00147 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.55 |
Solubility : | 0.601 mg/ml ; 0.00284 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.33 |
Solubility : | 0.0987 mg/ml ; 0.000467 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
70% | Stage #1: With N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 20℃; for 0.166667 h; Stage #2: at 40℃; for 5 h; |
Iodomethane (2 mL, 4.6 mmol, 4 eq) and DIPEA (1 mL, 0.74 mol) were suspended in DMA (10 mL) for 10 min at RT. Then 5-chloroisatoic anhydride (200 mg, 1.01 mmol, 1eq) was added and the reaction mixture was stirred at for 5 H at 40 °C. The resulted product 2d was collected by filtration and washed with water (150 mg, 70percent). mp = 224 °C, IR (KBr) υ 1774, 1716, 1593 cm-1 1H NMR (DMSO-d6, 300 MHz) δ 7.78 (t, J = 8.1 Hz, 1H), 7.42 (m, 2H), 3.45 (s, 3H). Anal. Calcd for C9H6ClNO3: C, 51.08; H, 2.86; Cl, 16.75; N, 6.62; O, 22.68. Found: C, 51.12; H,2.36; Cl,16.71; N,6.58. |
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