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CAS No. : | 90562-34-8 | MDL No. : | MFCD08061330 |
Formula : | C9H11Cl2N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZKCNWMWTLBSNCF-UHFFFAOYSA-N |
M.W : | 204.10 | Pubchem ID : | 44784833 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 58.32 |
TPSA : | 12.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.9 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.72 |
Log Po/w (WLOGP) : | 2.93 |
Log Po/w (MLOGP) : | 2.93 |
Log Po/w (SILICOS-IT) : | 3.08 |
Consensus Log Po/w : | 2.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.82 |
Solubility : | 0.031 mg/ml ; 0.000152 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.66 |
Solubility : | 0.0442 mg/ml ; 0.000217 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.89 |
Solubility : | 0.0265 mg/ml ; 0.00013 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.59 |
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 |
---|---|---|
10% | With triethylamine; HATU; In N,N-dimethyl-formamide; at 110.0℃; for 0.5h;Microwave irradiation; | Example 33 (7-Chloro-3,4-dihydro-2H-quinolin-1-yl)-[2-(2,5-dichloro-phenoxy)-pyridin-3-yl]-methanone To a solution of 2-(2,5-dichloro-phenoxy)-nicotinic acid (42.6 mg, 0.15 mmol, 1.0 equiv; Example 31, Step 1) in anhydrous DMF (1.5 mL) was added <strong>[90562-34-8]7-chloro-1,2,3,4-tetrahydro-quinoline hydrochloride</strong> (33.7 mg, 0.17 mmol, 1.1 equiv; [CAS RN 90562-34-8]), triethylamine (30.4 mg, 42 muL, 0.3 mmol, 2.0 equiv; [CAS RN 121-44-8]) and HATU (62.7 mg, 0.17 mmol, 1.1 equiv; [CAS RN 148893-10-1]). The reaction mixture was heated by microwave irradiation to 110 C. for 30 min. Removal of the solvent mixture under reduced pressure and purification by preparative HPLC on reversed phase (Xterra PrepMSC 18, 5 mum, 19*50 mm column equipped with a Gilson Liquid Handler 215 autosampler, two Rainin Dynamax SD-300 pumps, a Sedex ELSD 75 lightscatter and a Dionex UVD 340S UV detector) eluding with a gradient of acetonitrile/water provided 6 mg (10%) of the title compound. MS (ISP): 435.0 [M+H]+. |
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