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CAS No. : | 912846-75-4 | MDL No. : | MFCD18157615 |
Formula : | C14H19ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LRKZNWCMZBFQIX-UHFFFAOYSA-N |
M.W : | 282.77 | Pubchem ID : | 57659668 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 81.04 |
TPSA : | 55.56 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 3.03 |
Log Po/w (XLOGP3) : | 2.59 |
Log Po/w (WLOGP) : | 2.69 |
Log Po/w (MLOGP) : | 2.47 |
Log Po/w (SILICOS-IT) : | 2.36 |
Consensus Log Po/w : | 2.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.26 |
Solubility : | 0.155 mg/ml ; 0.000549 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.41 |
Solubility : | 0.111 mg/ml ; 0.000393 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.72 |
Solubility : | 0.0543 mg/ml ; 0.000192 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.33 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
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 |
---|---|---|
With water; tin(ll) chloride; In ethyl acetate; at 20.0℃; for 24.0h; | Intermediate 471.1 -Dimethylethyl 6-amino-7-chloro-3,4-dihydro-2(1 /-/)-isoquinolinecarboxylate; EPO <DP n="57"/>Tin (II) chloride dihydrate (12.62g) was added portionwise over 35min to a solution of 1 ,1- dimethylethyl 7-chloro-6-nitro-3,4-dihydro-2(1H)-isoquinolinecarboxylate (Intermediate 46) (3.5g) in ethyl acetate (250ml) at room temperature and the solution was stirred for 24h under nitrogen at ambient temperature. Saturated aqueous sodium bicarbonate was added and well stirred, before a thick precipitate was filtered and washed with ethyl acetate (100ml) and water (20ml). The filtered layers were separated and the aqueous phase was extracted with ethyl acetate (50ml). The combined organic layers were washed with brine and dried over sodium sulfate. After evaporation, the residue was purified on a 12Og Redisep silica cartridge eluted with a gradient of 10-50% ethyl acetate: cyclohexane, affording the title compound (2.59g) as a colourless oil that solidified on standing. Mass spectrum: Found MH+ 283, 285 H.p.l.c. Rt 3.28min |
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