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[ CAS No. 1792999-26-8 ] {[proInfo.proName]}

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Chemical Structure| 1792999-26-8
Chemical Structure| 1792999-26-8
Structure of 1792999-26-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1792999-26-8 ]

CAS No. :1792999-26-8 MDL No. :MFCD30749187
Formula : C21H21N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FYWRWBSYRGSWIQ-UHFFFAOYSA-N
M.W : 375.42 Pubchem ID :91801204
Synonyms :

Calculated chemistry of [ 1792999-26-8 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.29
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 108.31
TPSA : 95.95 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 3.6
Log Po/w (WLOGP) : 3.93
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.67
Solubility : 0.00796 mg/ml ; 0.0000212 mol/l
Class : Moderately soluble
Log S (Ali) : -5.3
Solubility : 0.00187 mg/ml ; 0.00000499 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.72
Solubility : 0.0000709 mg/ml ; 0.000000189 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.84

Safety of [ 1792999-26-8 ]

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:

Application In Synthesis of [ 1792999-26-8 ]

* 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.

  • Downstream synthetic route of [ 1792999-26-8 ]

[ 1792999-26-8 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 1792999-23-5 ]
  • [ 1792999-26-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: caesium carbonate / dimethyl sulfoxide / 1 h / 130 °C 2: hydrogenchloride / 1,4-dioxane / 1 h / 20 °C
  • 2
  • [ 1792999-24-6 ]
  • [ 1792999-26-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: caesium carbonate / dimethyl sulfoxide / 1 h / 130 °C 2: hydrogenchloride / 1,4-dioxane / 1 h / 20 °C
  • 3
  • [ 1792999-25-7 ]
  • [ 1792999-26-8 ]
YieldReaction ConditionsOperation in experiment
2 g With hydrogenchloride In 1,4-dioxane at 20℃; for 1h; 1.3 (third step) At 0 to N- (1H- benzo [d] imidazole-6-yl) -8 - ({cis-4 - [(tert-butyldimethylsilyl) oxy) cyclohexyl] oxy quinazolin-2-yl} amine (4.0 g, 8.18 mmol) in 1,4-dioxane (20 ml) was added 4N-HCl / 1,4- dioxane (20 ml), and then the mixture was stirred at room temperature for one hour. The residue by distillation under reduced pressure to remove the solvent obtained, a saturated aqueous solution of sodium hydrogen carbonate (25 ml). The precipitated solid was filtered. Washed with ethyl acetate (20 mL) after use, and the precipitated solid was dried to give the title compound (2.0 g).
  • 4
  • [ 1792999-26-8 ]
  • [ 1792999-72-4 ]
YieldReaction ConditionsOperation in experiment
18 g With hydrogenchloride In ethanol at 35 - 50℃; for 24h; 47 Example 47
Manufacturing cis -4 - ({2 - [(1H- benzo [d] imidazole-6-yl) amino] quinazolin-8-yl} oxy) cyclohexanol hydrochloride Of the compound of Example 1 (19.3 g, 51.4 mmol), was added 0.2M hydrochloric acid - ethanol (273 ml, 51.4 mmol), and the mixture was stirred at 35-50 24 hours. After the mixture was cooled to room temperature, the precipitated product was filtered, washed with a little ethanol and dried to give the title compound (18.0 g).
  • 5
  • [ 944060-66-6 ]
  • [ 1792999-26-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: boron tribromide / dichloromethane / 16 h / 20 °C / Cooling with ice 2: isopropyl alcohol / 6 h / 100 - 110 °C 3: caesium carbonate / dimethyl sulfoxide / 1 h / 130 °C 4: hydrogenchloride / 1,4-dioxane / 1 h / 20 °C
  • 6
  • [ 953039-10-6 ]
  • 4-({2-[(1H-benzo[d]imidazol-6-yl)amino]quinazolin-8-yl}oxy)cyclohexanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: isopropyl alcohol / 6 h / 100 - 110 °C 2: caesium carbonate / dimethyl sulfoxide / 1 h / 130 °C 3: hydrogenchloride / 1,4-dioxane / 1 h / 20 °C
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