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CAS No. : | 129101-37-7 | MDL No. : | MFCD09955074 |
Formula : | C10H9FO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZNJANLXCXMVFFI-SECBINFHSA-N |
M.W : | 196.18 | Pubchem ID : | 28242420 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.13 |
TPSA : | 46.53 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) : | -6.17 cm/s |
Log Po/w (iLOGP) : | 1.62 |
Log Po/w (XLOGP3) : | 1.87 |
Log Po/w (WLOGP) : | 2.02 |
Log Po/w (MLOGP) : | 1.7 |
Log Po/w (SILICOS-IT) : | 2.07 |
Consensus Log Po/w : | 1.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.49 |
Solubility : | 0.641 mg/ml ; 0.00327 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.47 |
Solubility : | 0.667 mg/ml ; 0.0034 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.39 |
Solubility : | 0.792 mg/ml ; 0.00404 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.61 |
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 |
---|---|---|
96% | With lithium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 2 h; | General procedure: To a stirred solution of 2a–f in THF (2 mL) and MeOH (1 mL),0.25 M aqueous LiOH (1.05 equiv) was added dropwise at roomtemperature and stirred for 2 h. The reaction mixture was concentratedunder reduced pressure and then acidified with dil HCl. Thecrude product was extracted with ethyl acetate and concentrated.This organic layer was dried over anhydrous MgSO4, filtered, andevaporated under reduced pressure. The concentrate was furtherpurified by crystallization with n-hexane to afford 6a–f. 4.2.22 (R)-6-Fluorochroman-2-carboxylic acid 6a Compound 6a (89 mg) was obtained according to Section 4.2.21 from 2a (100 mg, 0.47 mmol). Yield 96percent. 1H NMR: δ 6.88-6.80 (m, 2H), 6.75 (dd, 3J = 8.7, 4JH-F = 2.6, 1H), 4.74 (dd, 1H, J = 7.6, 3.5), 2.90-2.75 (m, 2H), 2.33 (m, 1H), 2.18 (m, 1H); 13C NMR: δ 175.8, 157.2 (d, 1JC-F = 237.9), 148.9 (d, 4JC-F = 2.1), 122.3 (d, 3JC-F = 7.5), 117.8 (d, 3JC-F = 8.1), 115.4 (d, 2JC-F = 22.7), 114.5 (d, 2JC-F = 23.2), 73.2, 24.1, 23.5 (d, 4JC-F = 1.1); [α]D20 = -12.6 (c 1.0, DMF) {lit. 9 [α]D20 = -13.4 (c 1.0, DMF)}; ee >99percent, Chiralcel ODH column, n-hexane/2-propanol/trifluoroacetic acid = 90:10:0.5, flow rate = 1.0 mL/min, tR = 6.92 (S) and 9.62 min (R). HRMS calcd for C10H9FO3+ [M]+, 196.0530. Found 196.0531. |
96% | With lithium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 2 h; | General procedure: To the compound 2a-2f, THF (2 mL) and methanol (1 mL) were added. 0.25 M LiOH aqueous solution (1.05 eq) was slowly added thereto, stirred at room temperature for 2 hours, and then concentrated under reduced pressure. The diluted hydrochloric acid aqueous solution and ethyl acetate were added thereto. The organic layer was separated and concentrated under reduced pressure. The concentrate was crystallized from hexane to obtain 2 g of the target compound. |
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