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CAS No. : | 40566-85-6 | MDL No. : | MFCD03840413 |
Formula : | C9H13ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BTZOWQCBGLZWSD-UHFFFAOYSA-N |
M.W : | 216.67 | Pubchem ID : | 12414202 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 56.7 |
TPSA : | 64.35 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.58 |
Log Po/w (WLOGP) : | 1.76 |
Log Po/w (MLOGP) : | 1.9 |
Log Po/w (SILICOS-IT) : | 0.54 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.86 |
Solubility : | 0.298 mg/ml ; 0.00137 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.58 |
Solubility : | 0.057 mg/ml ; 0.000263 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.57 |
Solubility : | 0.583 mg/ml ; 0.00269 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.65 |
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 |
---|---|---|
2.2 g | With hydrogenchloride; sodium nitrite In water at -20 - -10℃; for 0.5 h; | Step 1 : Ethyl 4-hydrazinylbenzoate. hydrochloride: To a stirred and cooled (-20°C) solution of ethyl 4-aminobenzoate (2 g, 12.181 mmol) in cone. HC1 (22 mL) was added aqueous solution of sodium nitrite (925 mg, 13.40 mmol). This mixture was added very slowly to a precooled (-10 °C) mixture of tin chloride (13.8 g, 60.905 mmol) in cone. HC1 (15 mL) and stirred at the same temperature for 30 min. The precipitate obtained was filtered and washed with diethyl ether (2 x 20 mL) to yield 2.2 g of the title product as off white solid; 1H NMR (300 MHz, DMSO-i) δ 1.29 (t, J = 7.2 Hz, 3H), 4.26 (q, J = 7.5 Hz, 2H), 6.99 (d, = 7.8 Hz, 2H), 7.87 (d, = 8.4 Hz, 2H), 8.95 (br s, 1H), 10.48 (br s, 2H); APCI-MS (m/z) 181 (M+H)+. |
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