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CAS No. : | 1239647-60-9 | MDL No. : | MFCD11846610 |
Formula : | C6H5ClN4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LXNPYPUQZKXAIW-UHFFFAOYSA-N |
M.W : | 168.58 | Pubchem ID : | 71627145 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.4 |
TPSA : | 56.21 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) : | -6.6 cm/s |
Log Po/w (iLOGP) : | 1.5 |
Log Po/w (XLOGP3) : | 1.03 |
Log Po/w (WLOGP) : | 0.97 |
Log Po/w (MLOGP) : | 1.41 |
Log Po/w (SILICOS-IT) : | 0.41 |
Consensus Log Po/w : | 1.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.14 |
Solubility : | 1.22 mg/ml ; 0.00725 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.8 |
Solubility : | 2.67 mg/ml ; 0.0158 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.96 |
Solubility : | 1.83 mg/ml ; 0.0109 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.89 |
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 |
---|---|---|
2 g | With hydroxylamine hydrochloride; N-ethyl-N,N-diisopropylamine In methanol; ethanol at 60℃; for 2 h; | Hydroxylammonium chloride (4.4 g) was suspended in methanol (35 mL) and ethanol (35 mL) and Hiinig Base (10.2 mL) was added at r.t. The mixture was heated to 60° C, Int21.01 (4.4 g) was added portionwise, and the mixture was stirred at 60° C for 2h. The solvent was removed in vacuum and water (150 mL) was added. A solid was collected by filtration and was washed with water and dried in vacuum. Yield: 2.0 g of the title compound. 1H-NMR (300 MHz, DMSO-d6): δ [ppm] = 6.09 (2H), 7.28-7.37 (1 H), 7.39-7.49 (1 H), 8.84 (1 H). |
2.0 g | With hydroxylamine hydrochloride; N-ethyl-N,N-diisopropylamine In methanol; ethanol at 60℃; for 2 h; | Hydroxylammonium chloride (4.4 g) was suspended in methanol (35 mL), and ethanol (35 mL) and Hiinig Base (10.2 mL) were added at r.t. The mixture was heated to 60°C, Int11.01 (4.4 g) was added portionwise, and the mixture was stirred at 60 °C for 2h. The solvent was removed in vacuum and water (150 mL) was added. A solid was collected by filtration and was washed with water and dried in vacuum. Yield: 2.0 g of the title compound.1H-NMR (300 MHz, DMSO-d6): δ [ppm] = 6.09 (2H), 7.28-7.37 (1 H), 7.39-7.49 (1 H), 8.84 (1 H). |
2 g | With hydroxylamine hydrochloride; N-ethyl-N,N-diisopropylamine In methanol; ethanol at 20 - 60℃; for 2 h; | Hydroxylammonium chloride (4.4 g) was suspended in methanol (35 mL) andethanol (35 mL) and Hünig Base (10.2 mL) was added at r.t. The mixture washeated to 60°C, Int2l.01 (4.4 g) was added portionwise, and the mixture was stirred at 60°C for 2h. The solvent was removed in vacuum and water (150 mL) was added. A solid was collected by filtration and was washed with water and dried in vacuum.Yield: 2.0 g of the title compound.1H-NMR (300 MHz, DMSO-d6): 6 [ppm] = 6.09 (2H), 7.28-7.37 (1H), 7.39-7.49 |
2 g | With hydroxylamine hydrochloride; N-ethyl-N,N-diisopropylamine In methanol; ethanol at 60℃; for 2 h; | Hydroxylammonium chloride (4.4 g) was suspended in methanol (35 mL) and ethanol (35 mL) and Hünig Base (10.2 mL) was added at r.t. The mixture was heated to 60° C., Int21.01 (4.4 g) was added portionwise, and the mixture was stirred at 60° C. for 2 h. The solvent was removed in vacuum and water (150 mL) was added. A solid was collected by filtration and was washed with water and dried in vacuum.Yield: 2.0 g of the title compound.1H-NMR (300 MHz, DMSO-d6): δ [ppm]=6.09 (2H), 7.28-7.37 (1H), 7.39-7.49 (1H), 8.84 (1H). |
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