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CAS No. : | 865449-97-4 | MDL No. : | MFCD11040758 |
Formula : | C8H5NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AAXBJXNWZVAVDH-UHFFFAOYSA-N |
M.W : | 147.13 g/mol | Pubchem ID : | 20393272 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.4 |
TPSA : | 43.1 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.45 cm/s |
Log Po/w (iLOGP) : | 1.42 |
Log Po/w (XLOGP3) : | 1.05 |
Log Po/w (WLOGP) : | 1.64 |
Log Po/w (MLOGP) : | 0.35 |
Log Po/w (SILICOS-IT) : | 2.04 |
Consensus Log Po/w : | 1.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.95 |
Solubility : | 1.64 mg/ml ; 0.0111 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.55 |
Solubility : | 4.19 mg/ml ; 0.0285 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.84 |
Solubility : | 0.212 mg/ml ; 0.00144 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
83 N-[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide Example 83 N-[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide The title compound was prepared according to the procedure for example 79 substituting benzooxazole-6-carbaldehyde for 3-fluoro-4-(3-piperidin-1-yl-propoxy)-benzaldehyde. 1H NMR (300 MHz, DMSO-D6) δ ppm 1.56-1.75 (m, 2H), 1.76-1.88 (m, 2H), 1.96-2.17 (m, 2H), 2.82-2.88 (m, 2H), 3.64 (s, 2H), 3.71-3.88 (m, 1H), 6.82 (s, 1H), 7.33-7.47 (m, 2H), 7.62 (dd, J=9.49, 2.37 Hz, 1H), 7.69 (s, 1H), 7.72-7.78 (m, J=8.14 Hz, 1H), 8.11 (dd, J=8.82, 6.44 Hz, 1H), 8.70 (s, 1H), 8.84 (d, J=7.80 Hz, 1H); MS (ESI) m/z 422 [+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19% | Stage #1: 1,3-benzoxazole-6-carbaldehyde; C17H23N3O*(x)ClH With acetic acid; triethylamine In methanol at 15℃; for 0.5h; Stage #2: With sodium cyanoborohydride In methanol at 15℃; for 11h; | 32 General procedure for the preparation of compound 464 A mixture of compound 4 (50.0 mg, 155.4 imo1, 1.0 eq, HC1 salt), 1,3-benzoxazole-6-carbaldehyde (27.4 mg, 186 imo1, 1.2 eq),TEA (7.9 mg, 78 imol, 0.5 eq) and AcOH (4.7 mg, 78 imol, 4.4 tL, 0.5 eq) in 2.0 mL of MeOH was stirred at 15°C for 0.5 hour, then NaBH3CN (19.5 mg, 311 imol, 2.0 eq) was added and the mixture was stirred at 15 °C for 11 hour. The reaction mixture was filtered and the residue was purified by prep-HPLC (neutral condition) to give 12.8 mg of compound 464 (29.9 imol, 19% yield, 97.3% purity) as a brown solid. 1H NMR (400MHz, CHLOROFORM-cl) ö ppm 9.19 (br s, 1H), 7.99 (s, 1H), 7.66 (d, J=8.2 Hz, 1H), 7.58 - 7.51 (m, 2H), 7.35 (d, J=8.3 Hz, 1H), 7.27 (dd, J1.2, 8.2 Hz, 1H), 7.23 - 7.20 (m, 1H), 7.09 - 7.03 (m, 1H), 6.66 (br s, 1H), 4.54 - 4.42 (m, 1H), 3.91 (s, 2H), 3.56 (br s, 2H), 2.65 (br t, J10.7 Hz, 1H), 2.12 (br d, J=11.2 Hz, 1H), 1.95 (br d, J=12.2 Hz, 1H), 1.88 - 1.78 (m, 2H), 1.50 - 1.33 (m, 4H), 1.31 - 1.22 (m, 1H), 1.28 (br s, 2H), 1.10 - 0.99 (m, 1H)LCMS (ESI+): m/z 417.1 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 1,3-benzoxazole-6-carbaldehyde; N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide With acetic acid In methanol at 25℃; for 0.5h; Stage #2: With sodium cyanoborohydride In methanol at 25℃; for 11.5h; | 44 General procedure for preparation of Compound 487 A mixture of compound 66 (35 mg, 122 imol, 1.0 eq), 1,3-benzoxazole-6-carbaldehyde (18.0 mg, 122 imol, 1.0 eq), HOAc (7.3 mg,122 imol, 1 eq) in 1 mL of MeOH was stirred at 25°C for 30 mm, then NaBH3CN (15.4 mg,244 imol, 2.0 eq) was added and the mixture was stirred for another 11.5 hours at 25°C. It wasquenched by adding 1 drop of water, filtered to give the filtrate. The filtrate was purified byprep-HPLC (neutral condition) to afford 3.2 mg of compound 487 (6.8 imol, 5.6% yield,8 8.7% purity) as a white solid. 1H NMR (400 MHz, CHLOROFORM-cl) ö ppm 10.75 (br s, 1 H) 8.06 (s, 1 H) 7.57 - 7.62 (m,1 H) 7.48 - 7.84 (m, 3 H) 7.29 - 7.36 (m, 2 H) 7.29 - 7.36 (m, 1 H) 5.92 (br t, J=1 1.36 Hz, 1 H)4.51 (br t, J=12.57 Hz, 1 H) 4.26 (q, J=6.91 Hz, 1 H) 3.99 (d, J=4.85 Hz, 2 H) 3.56 (q, J=6.98Hz, 1 H) 2.72 - 2.90 (m, 1 H) 2.14 -2.34 (m, 1 H) 2.02 (br d, J=12.13 Hz, 1 H) 1.91 (br d, J=11.47 Hz, 2 H) 1.41 -1.61 (m, 3 H) 1.27-1.34 (m, 3 H) 1.06-1.19 (m, 1 H)LCMS (ESI+): m/z 418.2 (M+H) |
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