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CAS No. : | 933717-10-3 | MDL No. : | MFCD08690128 |
Formula : | C8H6N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DYWWWDIUNPDQLM-UHFFFAOYSA-N |
M.W : | 146.15 | Pubchem ID : | 17981575 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.48 |
TPSA : | 45.75 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) : | -6.88 cm/s |
Log Po/w (iLOGP) : | 0.83 |
Log Po/w (XLOGP3) : | 0.44 |
Log Po/w (WLOGP) : | 1.38 |
Log Po/w (MLOGP) : | -0.32 |
Log Po/w (SILICOS-IT) : | 2.17 |
Consensus Log Po/w : | 0.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.56 |
Solubility : | 4.0 mg/ml ; 0.0274 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.97 |
Solubility : | 15.7 mg/ml ; 0.108 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.84 |
Solubility : | 0.213 mg/ml ; 0.00146 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.09 |
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 |
---|---|---|
0.333 g | With aluminum (III) chloride In nitromethane; 1,2-dichloro-ethane at 0℃; for 1 h; Inert atmosphere | To a solution of 1 /-/-pyrrolo[3,2-c]pyridine (0.400 g; 3.386 mmol) in a mixture of 1 ,2- dichloroethane (10 mL) and nitromethane (10 mL) cooled at 0 °C under an argon atmosphere were added dichloro(methoxy)methane (1 .544 mL; 16.92 mmol) and aluminum trichloride ( 1 .500 g; 1 1 .25 mmol) over 1 h. After the addition, the reaction was quenched by addition of water and of a saturated sodium bicarbonate solution. The reaction mixture was extracted with a solution of dichloromethane and ethanol (9/1 , 6x100 mL). The combined organic layers were washed with brine, dried over magnesium sulfate, filtered and concentrated under reduced pressure to yield 0.333 g (67percent) of 1 H-pyrrolo[3,2-c]pyridine-3-carbaldehyde which was used without further purification. ESI/APCI(+): 147 (M+H). ESI/APCI(-): 145 (M-H). 1 H NMR (DMSO- d6) 10.00 (1 H, s); 9.29 (1 H, s); 8.42 ( 1 H, s); 8.35 (1 H, d); 7.53 (1 H, d). |
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