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[ CAS No. 183557-81-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 183557-81-5
Chemical Structure| 183557-81-5
Chemical Structure| 183557-81-5
Structure of 183557-81-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 183557-81-5 ]

CAS No. :183557-81-5 MDL No. :MFCD24624104
Formula : C11H14N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZWZRCLHHZXHALQ-UHFFFAOYSA-N
M.W : 206.24 Pubchem ID :22142169
Synonyms :

Calculated chemistry of [ 183557-81-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.26
TPSA : 55.56 Ų

Pharmacokinetics

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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.24
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 7.59 mg/ml ; 0.0368 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 22.3 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.37 mg/ml ; 0.00662 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 183557-81-5 ]

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 [ 183557-81-5 ]

* 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 [ 183557-81-5 ]

[ 183557-81-5 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 110-91-8 ]
  • [ 22726-00-7 ]
  • [ 55-21-0 ]
  • 3-morpholin-4-ylbenzamide [ No CAS ]
  • 2
  • [ 110-91-8 ]
  • [ 618-48-4 ]
  • 3-morpholin-4-ylbenzamide [ No CAS ]
  • 3
  • [ 79-37-8 ]
  • [ 396090-89-4 ]
  • [ 183557-81-5 ]
YieldReaction ConditionsOperation in experiment
With ammonium hydroxide In methanol; CH2Cl2 (5 MnL) 4.3 Step 3 Step 3 3-(Morpholin-4-yl)phenylacetic acid (0.42 g, 1.9 mmol) was dissolved in CH2Cl2 (5 mnL) and oxalyl chloride (0.22 mL, 1.2 eq.) was added. The reaction mixture was stirred at room temperature for 2 h and then cooled to 0° C. Ammonium hydroxide solution (2 mL) was added dropwise. Volatiles were removed and the crude mixture was dissolved in methanol, stirred, and filtered. The filtrate was concentrated to give 3-(morpholin-4-yl)benzylamide (0.5 g) which was in the next step without any further purification).
  • 4
  • [ 108-46-3 ]
  • [ 183557-81-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: iodine / tetrahydrofuran; water / 20 °C 2: triethylamine / dichloromethane / 0 - 20 °C 3: phenylmagnesium bromide / toluene; diethyl ether / -30 - 20 °C 4: cesium fluoride / acetonitrile / 20 °C 5: trifluoroacetic acid; water / 60 °C 6: copper(I) oxide; ammonia; oxygen / water / 24 h / 120 °C / Sealed tube
  • 5
  • [ 2058097-32-6 ]
  • [ 183557-81-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: cesium fluoride / acetonitrile / 20 °C 2: trifluoroacetic acid; water / 60 °C 3: copper(I) oxide; ammonia; oxygen / water / 24 h / 120 °C / Sealed tube
  • 6
  • [ 2058097-47-3 ]
  • [ 183557-81-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trifluoroacetic acid; water / 60 °C 2: copper(I) oxide; ammonia; oxygen / water / 24 h / 120 °C / Sealed tube
  • 7
  • [ 2058097-79-1 ]
  • [ 183557-81-5 ]
YieldReaction ConditionsOperation in experiment
80% With copper(I) oxide; ammonia; oxygen In water at 120℃; for 24h; Sealed tube;
  • 8
  • [ 41046-67-7 ]
  • [ 183557-81-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: triethylamine / dichloromethane / 0 - 20 °C 2: phenylmagnesium bromide / toluene; diethyl ether / -30 - 20 °C 3: cesium fluoride / acetonitrile / 20 °C 4: trifluoroacetic acid; water / 60 °C 5: copper(I) oxide; ammonia; oxygen / water / 24 h / 120 °C / Sealed tube
  • 9
  • [ 514826-78-9 ]
  • [ 183557-81-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: phenylmagnesium bromide / toluene; diethyl ether / -30 - 20 °C 2: cesium fluoride / acetonitrile / 20 °C 3: trifluoroacetic acid; water / 60 °C 4: copper(I) oxide; ammonia; oxygen / water / 24 h / 120 °C / Sealed tube
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