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CAS No. : | 1060804-48-9 | MDL No. : | MFCD13189119 |
Formula : | C6H5NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LMCXPBAARDWGRD-UHFFFAOYSA-N |
M.W : | 123.11 | Pubchem ID : | 46911837 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.65 |
TPSA : | 50.19 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) : | -7.08 cm/s |
Log Po/w (iLOGP) : | 0.56 |
Log Po/w (XLOGP3) : | -0.04 |
Log Po/w (WLOGP) : | 0.6 |
Log Po/w (MLOGP) : | -0.84 |
Log Po/w (SILICOS-IT) : | 1.04 |
Consensus Log Po/w : | 0.26 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.01 |
Solubility : | 12.2 mg/ml ; 0.0988 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.56 |
Solubility : | 33.6 mg/ml ; 0.273 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.35 |
Solubility : | 5.46 mg/ml ; 0.0444 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.12 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
48% | 164 Example 164 Example 164 Synthesis of N-(2-((4-(2-(((1,3-Dimethyl-1H-indazol-5-yl)methyl)((5-hydroxypyridin-3-yl)methyl)amino)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide 64 mg intermediate IIL4 and 25 mg 5-hydroxynicotinaldehyde were used to synthesize 36 mg of the title compound (48% yield) according to the General Procedure VV. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | 195 Example 195 Example 195 Synthesis of N-(2-((4-(2-(((5-Hydroxypyridin-3-yl)methyl)((1-methyl-1H-indazol-5-yl)methyl)amino)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphenyl)-6-methyl-4-oxo-4H-chromene-2-carboxamide 64 mg intermediate IIL13 and 25 mg 5-hydroxynicotinaldehyde were used to synthesize 33 mg of the title compound (44% yield) according to the General Procedure VV. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | 133 Example 133 Example 133 Synthesis of N-(2-((4-(2-(((5-Hydroxypyridin-3-yl)methyl)((1-methyl-1H-indazol-5-yl)methyl)amino)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide 63 mg intermediate IIL1 and 25 mg 5-hydroxynicotinaldehyde were used to synthesize 36 mg of the title compound (49% yield) according to the General Procedure VV. 1H NMR (400 MHz, DMSO-d6) 2.65 (t, J=7.2 Hz, 2H), 2.81 (t, J=7.2 Hz, 2H), 3.64 (s, 2H), 3.70 (s, 2H), 3.87 (s, 3H), 3.90 (s, 3H), 3.98 (s, 3H), 6.94 (s, 1H), 7.13-7.17 (m, 3H), 7.33 (dd, J=8.6, 1.5 Hz, 1H), 7.51-7.59 (m, 5H), 7.63 (d, J=8.4 Hz, 2H), 7.82 (t, J=7.8 Hz, 1H), 7.96 (d, J=0.8 Hz, 1H), 8.01 (s, 2H), 8.06 (dd, J=8.0, 1.6 Hz, 1H), 8.34 (s, 1H), 9.84 (brs, 1H), 10.36 (s, 1H), 12.97 (s, 1H); m/z (ESI+), [M+H]+=739.32. |
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