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CAS No. : | 76391-97-4 | MDL No. : | MFCD03840776 |
Formula : | C8H7N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QNBMELTXPLGIMF-UHFFFAOYSA-N |
M.W : | 177.16 | Pubchem ID : | 13364061 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 47.46 |
TPSA : | 92.0 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.83 cm/s |
Log Po/w (iLOGP) : | 0.2 |
Log Po/w (XLOGP3) : | 0.78 |
Log Po/w (WLOGP) : | 0.85 |
Log Po/w (MLOGP) : | 0.43 |
Log Po/w (SILICOS-IT) : | 0.65 |
Consensus Log Po/w : | 0.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.88 |
Solubility : | 2.36 mg/ml ; 0.0133 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.29 |
Solubility : | 0.903 mg/ml ; 0.0051 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.92 |
Solubility : | 2.12 mg/ml ; 0.0119 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.45 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-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 |
---|---|---|
97% | Stage #1: at 20℃; Stage #2: With ammonia In water; ethyl acetate; acetonitrile Stage #3: With hydrogenchloride In waterReflux |
A solution of cyanogen bromide (5.0 mL, 5 M in acetonitrile, 25 mmol) was added to a mixture of methyl 3,4-diaminobenzoate (3.0 g, 18 mmol) in water (50 mL). The reaction was stirred at room temperature overnight. Aqueous ammonia (20 mL) and ethyl acetate (100 mL) were added to the reaction mixture and the layers were separated. The organics were dried over sodium sulfate, filtered, and concentrated. To the crude residue was added 2 N aqueous hydrochloric acid (18 mL, 36.0 mmol) and the mixture was heated at reflux overnight. The reaction was concentrated to give the title compound (2.90 g, 97percent). 1H NMR (400 MHz, DMSO-d6, δ): 8.75 (s, 2H), 7.84 (s, 1H), 7.77 (dd, J=1.2, 8.4 Hz, 1H), 7.38 (d, J=8.4 Hz, 1H). |
97% | Stage #1: at 20℃; Stage #2: With ammonia In water; ethyl acetate Stage #3: Reflux |
Intermediate 14 : 2-amino-1H-benzo[d]imidazole-5-carboxylic acid, shown below, was prepared as follows:A solution of cyanogen bromide (5.0 mL, 5 M in acetonitrile, 25 mmol) was added to a mixture of methyl 3,4-diaminobenzoate (3.0 g, 18 mmol) in water (50 mL). The reaction was stirred at room temperature overnight. Aqueous ammonia (20 mL) and ethyl acetate (100 mL) were added to the reaction mixture and the layers were separated. The organics were dried over sodium sulfate, filtered, and concentrated. To the crude residue was added 2 N aqueous hydrochloric acid (18 mL, 36.0 mmol) and the mixture was heated at reflux overnight. The reaction was concentrated to give the title compound (2.90 g, 97percent). 1H NMR (400 MHz, DMSO-d6, δ): 8.75 (s, 2H), 7.84 (s, 1H), 7.77 (dd, J=1.2 Hz, J=8.4 Hz, 1H), 7.38 (d, J=8.4 Hz, 1H). |
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