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CAS No. : | 85977-52-2 | MDL No. : | MFCD07368365 |
Formula : | C11H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VDLWTJCSPSUGOA-JTQLQIEISA-N |
M.W : | 176.21 | Pubchem ID : | 24820460 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.45 |
TPSA : | 37.3 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) : | -5.71 cm/s |
Log Po/w (iLOGP) : | 1.65 |
Log Po/w (XLOGP3) : | 2.35 |
Log Po/w (WLOGP) : | 2.19 |
Log Po/w (MLOGP) : | 2.18 |
Log Po/w (SILICOS-IT) : | 2.28 |
Consensus Log Po/w : | 2.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.69 |
Solubility : | 0.361 mg/ml ; 0.00205 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.77 |
Solubility : | 0.297 mg/ml ; 0.00169 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.65 |
Solubility : | 0.398 mg/ml ; 0.00226 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.34 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
43.6% | With quinine In ethanol at 0 - 50℃; for 0.5 h; | 15.6 g, 0.1 mol of 1,2,3,4-tetrahydronaphthoic acid and 29.8 g, 0.1 mol of quinine were added to 158 ml of 50 V / Vpercent ethanol, stirred at 50 ° C for 30 minutes to dissolve the solution, TLC detection The reaction is complete, PE: EA = 1:2, and the temperature is lowered to below 0 °C for overnight, crystallization, suction filtration, drying, and then adding 90 ml of ethanol to refine, crystallization at 0 ° C, suction filtration, drying, adding 55 ml1 mol / L hydrochloric acid and 100 ml of ethyl acetate, liquid separation, drying, filtration, concentration, the residue was recrystallized from n-hexane to give(S)-1,2,3,4-tetrahydronaphthoic acid white solid 7.21g,The yield was 43.6percent, |
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