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CAS No. : | 67896-18-8 | MDL No. : | MFCD09743797 |
Formula : | C5H11NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZVZDSUOAJCQVDF-UHFFFAOYSA-N |
M.W : | 101.15 | Pubchem ID : | 54569113 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 32.01 |
TPSA : | 23.47 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.74 cm/s |
Log Po/w (iLOGP) : | 1.59 |
Log Po/w (XLOGP3) : | 0.25 |
Log Po/w (WLOGP) : | -0.7 |
Log Po/w (MLOGP) : | -0.16 |
Log Po/w (SILICOS-IT) : | 0.51 |
Consensus Log Po/w : | 0.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.49 |
Solubility : | 32.5 mg/ml ; 0.322 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.3 |
Solubility : | 50.3 mg/ml ; 0.497 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.2 |
Solubility : | 63.2 mg/ml ; 0.625 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
22% | In dichloromethane at 15℃; for 12h; | 36 Compound 36: 2-(azetidin-l-yl)ethyl 2-(3,5-dichlorophenyl)benzo[d]oxazole-6- carboxylate Batch A: To a solution of 2-(3,5-dichlorophenyl)benzo[d]oxazole-6-carboxylic acid (100 mg, 324 miho, 1 eq) and CDI (78.94 mg, 486 miho, 1.5 eq) in DMF (5 mL) was stirred at 10 °C for 0.5 h. Then 2-(azetidin-l-yl)ethanol (36.11 mg, 357 miho, 1.1 eq) andNaH (12.98 mg, 324 miho, 60% purity, 1 eq) was added at 0 °C. The mixture was stirred at 60 °C for 12 hrs. The reaction mixture was quenched by addition IN HC1 (20 mL) at 0 °C and then extracted with EtOAc (30 mL c 2). The combined organic layers were washed with brine (50 mL), dried over Na2SC>4, filtered and concentrated in vacuum. The residue was purified by column chromatography (SiCh, DCM/MeOH = 100/1 to 10/1) to get 40 mg product with 73% purity. Batch B: To a solution of 2-(azetidin-l-yl)ethanol (34.07 mg, 336 pmol, 1.1 eq) and TEA (46.48 mg, 459 pmol, 1.5 eq) in DCM (4 mL) was added 2-(3,5-dichlorophenyl)-l,3- benzoxazole-6-carbonyl chloride (100 mg, 306 pmol, 1 eq). The mixture was stirred at 15 °C for 12 hrs. The reaction mixture was concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (SiCh, DCM/MeOH = 100/1 to 10/1) to get 50 mg product with 55% purity. The 40 mg product of batch A and 50 mg of batch B were further purified by prep- TLC (S1O2, DCM/MeOH = 10/1) separately to totally afford the title compound (28 mg, 70.38 pmol, 22% yield, 97.1% purity) as off-white solid. LC-MS: m/z [M]+; calcd Mass for {Ci9Hi6Cl2N203}+ 391.06, observed 391.2 [Ms+H]+. NMR (400 MHz, CD3OD) d = 8.40 - 8.39 (m, 1H), 8.24 - 8.21 (m, 2H), 8.17 - 8.13 (m, 1H), 7.86 (d, J = 8.4 Hz, 1H), 7.75 - 7.73 (m, 1H), 4.43 - 4.33 (m, 2H), 3.43(t, J = 7.2 Hz, 4H), 2.93 - 2.87 (m, 2H), 2.22 - 2.12 (m, 2H). |
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