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CAS No. : | 211678-96-5 | MDL No. : | MFCD03411706 |
Formula : | C8H8ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VNSAFDGQUZWUFE-UHFFFAOYSA-N |
M.W : | 185.61 | Pubchem ID : | 2762498 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.33 |
TPSA : | 39.19 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) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 1.7 |
Log Po/w (WLOGP) : | 1.91 |
Log Po/w (MLOGP) : | 1.25 |
Log Po/w (SILICOS-IT) : | 2.16 |
Consensus Log Po/w : | 1.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.23 |
Solubility : | 1.08 mg/ml ; 0.00584 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.14 |
Solubility : | 1.35 mg/ml ; 0.00727 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.12 |
Solubility : | 0.14 mg/ml ; 0.000753 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 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 |
---|---|---|
94% | Stage #1: for 2.5 h; Heating / reflux Stage #2: at 0 - 20℃; for 18.17 h; |
3-Chloro-isonicotinic acid ethyl esterCl O(\\ so N. y[00263] A suspension of 3-chloro-isonicotinic acid (1.0 g, 6.35 mmol) in thionyl chloride (10 ml) was heated under reflux for 2.5 hours. After cooling to ambient temperature, the solution was concentrated to dryness and then azeotroped with toluene (10 ml) to afford an oil. The resultant oil was added dropwise over 10 minutes to a cooled (O0C) solution of ethanol (15 ml) and DIPEA (5 ml). The reaction was stirred at room temperature for 18 hours then concentrated in vacuo before water (20 ml) was added. The solution was extracted with ethyl acetate (30 ml) and the organic phase was dried over sodium sulfate then concentrated to give the title compound as an orange oil (1.1 g, 94percent). IH NMR (CDCl3, 400MHz) 8.72 (s, IH), 8.59 (d, J = 4.9 Hz, IH), 7.63 (dd, J = 4.9 Hz, <n="70"/>0.5 Hz, IH), 4.44 (q, J = 7.3 Hz, 2H), 1.42 (t, J = 7.3 Hz, 3H). |
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