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CAS No. : | 1257553-74-4 | MDL No. : | MFCD11878212 |
Formula : | C12H17BN2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NRPJHELKCIKBLE-UHFFFAOYSA-N |
M.W : | 248.09 | Pubchem ID : | 53398357 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.81 |
TPSA : | 74.44 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.07 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.05 |
Log Po/w (WLOGP) : | 0.48 |
Log Po/w (MLOGP) : | -0.23 |
Log Po/w (SILICOS-IT) : | 0.48 |
Consensus Log Po/w : | 0.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.15 |
Solubility : | 1.74 mg/ml ; 0.00701 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.2 |
Solubility : | 1.55 mg/ml ; 0.00625 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.22 |
Solubility : | 0.149 mg/ml ; 0.000603 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.81 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
23%; 15% | Following conditions analogous to the synthesis of Example 21, Intermediate 2 IE (12 mg, 0.029 mmol) was converted to TFA salt of Example 22 (2.5 mg, 15% yield). It was isolated by preparative reverse-phase UPLC (Column: XBridge CI 8, 19 x 200 mm, 5-muiotaeta particles; Mobile Phase A: 5:95 acetonitrile: water with 0.1% TFA; Mobile Phase B: 95:5 acetonitrile: water with 0.1% TFA; Gradient: 10-45% B over 25 min, then a 5- min hold at 100% B; Flow: 20 mL/min) as the first eluding isomer. LCMS (Method B): retention time = 1.488 min, m/z = 451 (M+H); NMR (500 MHz, DMSO-d6) delta 8.63 (s, 1H), 8.12 (br. s., 1H), 8.09-8.04 (m, 1H), 8.00 (d, J=8.2 Hz, 1H), 7.64 (br. s., 1H), 7.59- 7.00 (m, 7H), 5.84 (s, 1H), 2.74 (br. s., 1H), 1.51 (d, J=5.4 Hz, 1H), 1.04 (d, J=3.9 Hz, 1H). Example 19 (3.1 mg, 23% yield) was also isolated as the second eluding isomer. |
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