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CAS No. : | 952681-82-2 | MDL No. : | MFCD12198637 |
Formula : | C20H27NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LYCHAPYFHHUAFB-UHFFFAOYSA-N |
M.W : | 361.43 | Pubchem ID : | 56965736 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 101.69 |
TPSA : | 76.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.5 cm/s |
Log Po/w (iLOGP) : | 3.17 |
Log Po/w (XLOGP3) : | 2.83 |
Log Po/w (WLOGP) : | 3.42 |
Log Po/w (MLOGP) : | 2.47 |
Log Po/w (SILICOS-IT) : | 2.48 |
Consensus Log Po/w : | 2.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.7 |
Solubility : | 0.0714 mg/ml ; 0.000197 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.09 |
Solubility : | 0.0297 mg/ml ; 0.0000822 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.8 |
Solubility : | 0.057 mg/ml ; 0.000158 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 4.09 |
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 |
---|---|---|
100% | Stage #1: With lithium hydroxide; water In tetrahydrofuran; methanol at 20℃; Stage #2: With hydrogenchloride In water |
Preparation of 5.7:[0249] To a solution of ester 5.6 (2.0 g, 5.1 mol) in a mixture of methanol (30 mL), tetrahydrofuran (30 mL) and water (30 mL) was added lithium hydroxide monohydrate (1.35 g, 32 mmol). The reaction mixture was stirred at room temperature overnight, then concentrated in <n="91"/>vacuo, and the aqueous phase was washed with diethyl ether. The aqueous layer was acidified with IN HCl to pH ~4 and extracted with methylene chloride. The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to give the desired carboxylic acid. Yield: 100percent.1H NMR (400MHz, DMSO d6) δ 7.26 (m, IH), 7.10 (m, IH), 6.86 (m, IH), 6.90 (m, IH), 3.75 (m, IH), 3.63 (m, IH), 3.22 (m, 2H), 2.93 (m, 2H), 2.32 (dd, IH), 2.0 (m, IH), 2.68-2.52 (m, 4H), 1.40 (s+m, 10H). |
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