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CAS No. : | 10394-39-5 | MDL No. : | MFCD00962665 |
Formula : | C9H10N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HQACNRVQEIYCKZ-UHFFFAOYSA-N |
M.W : | 162.19 | Pubchem ID : | 4292780 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.49 |
TPSA : | 27.05 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) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 1.93 |
Log Po/w (XLOGP3) : | 1.41 |
Log Po/w (WLOGP) : | 1.58 |
Log Po/w (MLOGP) : | 1.02 |
Log Po/w (SILICOS-IT) : | 1.4 |
Consensus Log Po/w : | 1.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.22 |
Solubility : | 0.971 mg/ml ; 0.00599 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.58 |
Solubility : | 4.24 mg/ml ; 0.0262 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.59 |
Solubility : | 0.417 mg/ml ; 0.00257 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.42 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
100 mg | With boron tribromide In dichloromethane at 0℃; for 2 h; | To a solution of 5-methoxy-l-methyl-lH-benzo[d]imidazole (500 mg, 3.08 mmol) in CH2C12 (6 ml) was added BBr3 (3.1 g, 12.33 mmol) dropwise at 0°C. After addition, the mixture was stirred for 2 h at 0°C. The mixture was then quenched by slow addition to ice water (50 mL). The resulting mixture was extracted with CH2C12 (2x20 mL). The combined organic layers were washed with brine (30 mL), dried over Na2S04 and concentrated to give the title compound (100 mg, 21.9percent) as a white solid which was used in next step without further purification. LCMS (m/z): 149.1 (M+l). |
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