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[ CAS No. 1213512-87-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1213512-87-8
Chemical Structure| 1213512-87-8
Chemical Structure| 1213512-87-8
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Quality Control of [ 1213512-87-8 ]

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Product Details of [ 1213512-87-8 ]

CAS No. :1213512-87-8 MDL No. :MFCD11016344
Formula : C10H12FNO Boiling Point : -
Linear Structure Formula :- InChI Key :VURZDWDKDQRYTJ-SNVBAGLBSA-N
M.W : 181.21 Pubchem ID :22860769
Synonyms :

Calculated chemistry of [ 1213512-87-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.47
TPSA : 21.26 Ų

Pharmacokinetics

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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 1.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.28 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 14.8 mg/ml ; 0.0818 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.0817 mg/ml ; 0.000451 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 1213512-87-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1213512-87-8 ]

* 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 [ 1213512-87-8 ]

[ 1213512-87-8 ] Synthesis Path-Downstream   1~7

  • 1
  • (S)-3-(4-fluorophenyl)morpholine [ No CAS ]
  • [ 102393-82-8 ]
  • C18H14BrClFN3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; at 20℃; for 3h; General procedure: To a mixture of <strong>[102393-82-8]6-bromo-2,4-dichloroquinazoline</strong> (4169 mg, 15 mmol) and (S)-3-phenylmorpholine (2571 mg, 15.75 mmol) in THF (25 ml) was added triethylamine (2277 mg, 22.50 mmol) at rt. The mixture was stirred at rt for 3 hr. The mixture was poured into EtOAc/H2O (60 mL/60 mL). The organic layer was dried (Na2SO4) and filtered. After removal of solvent the product was purified by silica gel chromatography using 30-70% EtOAc/hexane as the eluent to give (S)-4-(6-bromo-2-chloroquinazolin-4-yl)-3-phenylmorpholine (5611 mg, 13.86 mmol, 92 % yield).
  • 2
  • [ 1213512-87-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / tetrahydrofuran / 3 h / 20 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 1.5 h / 70 °C / Inert atmosphere
  • 3
  • [ 1213512-87-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / tetrahydrofuran / 3 h / 20 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 1.5 h / 70 °C / Inert atmosphere
  • 4
  • [ 1213512-87-8 ]
  • [ 2351132-54-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / tetrahydrofuran / 3 h / 20 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane / 1.5 h / 70 °C / Inert atmosphere 3: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 1.5 h / 90 °C / Inert atmosphere
  • 5
  • [ 1213512-87-8 ]
  • [ 2364601-08-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / tetrahydrofuran / 3 h / 20 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 1.5 h / 70 °C / Inert atmosphere 3: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 1.5 h / 90 °C / Inert atmosphere
  • 6
  • [ 1213512-87-8 ]
  • [ 2351106-75-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / tetrahydrofuran / 3 h / 20 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 1.5 h / 70 °C / Inert atmosphere 3: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 1.5 h / 90 °C / Inert atmosphere
  • 7
  • [ 1213512-87-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / tetrahydrofuran / 3 h / 20 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane / 1.5 h / 70 °C / Inert atmosphere
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