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CAS No. : | 139183-91-8 | MDL No. : | MFCD22417057 |
Formula : | C9H12N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SKHKESZMMHHOIE-UHFFFAOYSA-N |
M.W : | 180.20 | Pubchem ID : | 10511572 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.85 |
TPSA : | 44.12 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) : | -7.24 cm/s |
Log Po/w (iLOGP) : | 1.69 |
Log Po/w (XLOGP3) : | 0.23 |
Log Po/w (WLOGP) : | 0.62 |
Log Po/w (MLOGP) : | 0.31 |
Log Po/w (SILICOS-IT) : | 0.72 |
Consensus Log Po/w : | 0.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.25 |
Solubility : | 10.0 mg/ml ; 0.0556 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.72 |
Solubility : | 34.6 mg/ml ; 0.192 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.36 |
Solubility : | 7.79 mg/ml ; 0.0433 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.71 |
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 |
---|---|---|
B. Methyl 5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate STR12 The sulfate of methyl imidazo[1,5-a]pyridine-6-carboxylate obtained in A above (2.19 g), 5% paradium-carbon(0.7 g) and acetic acid (30 ml) were put in a 100-ml autoclave, and the mixture was stirred overnight at 70 C. under a hydrogen gas pressure of 65 atmospheres. The insoluble matters were filtered off from the reaction mixture by using Cerite, the filtrate was concentrated to dryness under reduced pressure, an aqueous solution of sodium carbonate was added to the residue, and the resulting mixture was extracted with chloroform. The organic layer collected was dried over anhydrous magnesium sulfate, and the solvent was distilled off from the dried solution under reduced pressure, thus giving 1.4 g of methyl 5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate as solid product. |
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