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CAS No. : | 3622-31-9 | MDL No. : | MFCD09260926 |
Formula : | C8H6ClNS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 183.66 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.6 |
TPSA : | 41.13 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) : | -4.79 cm/s |
Log Po/w (iLOGP) : | 2.42 |
Log Po/w (XLOGP3) : | 3.7 |
Log Po/w (WLOGP) : | 3.26 |
Log Po/w (MLOGP) : | 2.42 |
Log Po/w (SILICOS-IT) : | 4.23 |
Consensus Log Po/w : | 3.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.92 |
Solubility : | 0.0223 mg/ml ; 0.000122 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.25 |
Solubility : | 0.0102 mg/ml ; 0.0000557 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.97 |
Solubility : | 0.0195 mg/ml ; 0.000106 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.2 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
50.7% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In ethanol; toluene; at 100.0℃; for 0.5h;Sonication; Inert atmosphere; Microwave irradiation; | To Intermediate I-i (20 mg, 0.059 mmol), 2-chloro-5-methylbenzo[djthiazole(14.21 mg, 0.077 mmol) and [1,1’ -bis(diphenylphosphino)ferrocenej dichioropalladium(II) complex with dichloromethane (1:1) (3.89 mg, 4.76 imol) was added toluene (1.5mL) and EtOH (0.5 mL). The mixture was sonicated for 1 mm, and flushed with argon.To this was added sodium carbonate (0.065 mL, 2M, 0.131 mmol). The reaction mixturewas heated in a microwave reactor at 100 C for 30 mm. To the reaction mixture wasadded EtOAc/water. The organic layers were collected, dried over sodium sulfate. After evaporation of solvent, the crude was purified with a preparative HPLC (method A, 50-100% B in 6 mm.). The desired fractions were placed in a SpeedVac overnight to remove solvent, then lyophilized to give Example 68 (11 mg, 0.030 mmol, 50.7 % yield).‘H NMR (400MHz, chloroform-d) 8.81 (d, J=2.0 Hz, 1H), 8.71 (s, 1H), 7.97 (s, 1H),7.87 (d,J8.1 Hz, 1H), 7.82 (dd,J1.9, 0.9 Hz, 1H), 7.85-7.48 (m, 1H), 7.28 (br. s., 1H),2.70 (s, 3H), 2.56 (s, 3H). ‘9F NMR (376MHz, chloroform-d) -90.20 (s, 2F). LC-MS:method C, RT = 2.57 mm, MS (ESI) m/z: 357.9 (M+H)t Analytical HPLC purity(method A): 98%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
6% | With N-ethyl-N,N-diisopropylamine; at 115.0℃; for 3.0h;Inert atmosphere; | To a solution of compound A3 (200 mg, 0.26 mrnoi) in DIEA (5 mL) was added 2-Chloro-5-methyl-benzothiazoie (99.4 mg, 0.54 nunol). The resulting mixture was stirred at115C for 3 h under N2. The reaction was quenched with water (50 mL) and extracted withDCM (20 mE x 3). The combined organic layer was dried over potassium carbonate, filteredand concentrated. The residue was purified by prepi-IPEC to afford compound 51 (15 mg,yield 6.0%) as a yellow solid. Partial ‘H NMR (CDCI3, 400 MHz): 7.50 (d, J 5.6 Hz, IH),7.20-7.12 (in, 2H). 6.75 (s, 1H), 4.89 (s, 1H), 4.75-4.68 (in, 1H), 4.45-4.41 (rn, 1H). 4,37-4.30 (in, 1FI). 3.67-342 (m, 20K), 3.31-3.08 (m, 6H), 2.75 (d,J= 6.8 Hz, 1H). 2.62 (s, 31:1),2.55-2.49 (m, IFI). 0.89-0.82 (m, 6K); LC-MS: m 895.4 [M+1-[. |
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