Alternatived Products of [ 1213512-87-8 ]
Product Details of [ 1213512-87-8 ]
CAS No. : 1213512-87-8
MDL No. : MFCD11016344
Formula :
C10 H12 FNO
Boiling Point :
-
Linear Structure Formula : -
InChI Key : VURZDWDKDQRYTJ-SNVBAGLBSA-N
M.W :
181.21
Pubchem ID : 22860769
Synonyms :
Calculated chemistry of [ 1213512-87-8 ]
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 ]
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 ]
1
(S)-3-(4-fluorophenyl)morpholine
[ No CAS ]
[ 102393-82-8 ]
C18 H14 BrClFN3 O
[ No CAS ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: triethylamine / tetrahydrofuran / 3 h / 20 °C
2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2 Cl2 ; potassium carbonate / 1,4-dioxane; water / 1.5 h / 70 °C / Inert atmosphere
Reference:
[1]Yang, Shyh-Ming; Yoshioka, Makoto; Strovel, Jeffrey W.; Urban, Daniel J.; Hu, Xin; Hall, Matthew D.; Jadhav, Ajit; Maloney, David J.
[Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 10, p. 1220 - 1226]
3
[ 1213512-87-8 ]
[ CAS Unavailable ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: triethylamine / tetrahydrofuran / 3 h / 20 °C
2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2 Cl2 ; potassium carbonate / 1,4-dioxane; water / 1.5 h / 70 °C / Inert atmosphere
Reference:
[1]Yang, Shyh-Ming; Yoshioka, Makoto; Strovel, Jeffrey W.; Urban, Daniel J.; Hu, Xin; Hall, Matthew D.; Jadhav, Ajit; Maloney, David J.
[Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 10, p. 1220 - 1226]
4
[ 1213512-87-8 ]
[ 2351132-54-0 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: triethylamine / tetrahydrofuran / 3 h / 20 °C
2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2 Cl2 ; potassium carbonate / 1,4-dioxane / 1.5 h / 70 °C / Inert atmosphere
3: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2 Cl2 ; potassium carbonate / 1,4-dioxane; water / 1.5 h / 90 °C / Inert atmosphere
Reference:
[1]Yang, Shyh-Ming; Yoshioka, Makoto; Strovel, Jeffrey W.; Urban, Daniel J.; Hu, Xin; Hall, Matthew D.; Jadhav, Ajit; Maloney, David J.
[Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 10, p. 1220 - 1226]
5
[ 1213512-87-8 ]
[ 2364601-08-9 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: triethylamine / tetrahydrofuran / 3 h / 20 °C
2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2 Cl2 ; potassium carbonate / 1,4-dioxane; water / 1.5 h / 70 °C / Inert atmosphere
3: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2 Cl2 ; potassium carbonate / 1,4-dioxane; water / 1.5 h / 90 °C / Inert atmosphere
Reference:
[1]Yang, Shyh-Ming; Yoshioka, Makoto; Strovel, Jeffrey W.; Urban, Daniel J.; Hu, Xin; Hall, Matthew D.; Jadhav, Ajit; Maloney, David J.
[Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 10, p. 1220 - 1226]
6
[ 1213512-87-8 ]
[ 2351106-75-5 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: triethylamine / tetrahydrofuran / 3 h / 20 °C
2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2 Cl2 ; potassium carbonate / 1,4-dioxane; water / 1.5 h / 70 °C / Inert atmosphere
3: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2 Cl2 ; potassium carbonate / 1,4-dioxane; water / 1.5 h / 90 °C / Inert atmosphere
Reference:
[1]Yang, Shyh-Ming; Yoshioka, Makoto; Strovel, Jeffrey W.; Urban, Daniel J.; Hu, Xin; Hall, Matthew D.; Jadhav, Ajit; Maloney, David J.
[Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 10, p. 1220 - 1226]
7
[ 1213512-87-8 ]
[ CAS Unavailable ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: triethylamine / tetrahydrofuran / 3 h / 20 °C
2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2 Cl2 ; potassium carbonate / 1,4-dioxane / 1.5 h / 70 °C / Inert atmosphere
Reference:
[1]Yang, Shyh-Ming; Yoshioka, Makoto; Strovel, Jeffrey W.; Urban, Daniel J.; Hu, Xin; Hall, Matthew D.; Jadhav, Ajit; Maloney, David J.
[Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 10, p. 1220 - 1226]