[ CAS No. 1879887-96-3 ] {[proInfo.proName]}

Name: 1879887-96-3|8-(Dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-benzo[e][1,3]oxazin-4-one|97%
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SKU: A231935
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Quality Control of [ 1879887-96-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1879887-96-3 ]

SDS Specification

Alternatived Products of [ 1879887-96-3 ]

Product Details of [ 1879887-96-3 ]

CAS No. :	1879887-96-3	MDL No. :	MFCD30536366
Formula :	C₂₄H₁₈N₂O₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMMSWOMXOZLOPI-UHFFFAOYSA-N
M.W :	414.48	Pubchem ID :	122705987
Synonyms :		Chemical Name :	8-(Dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-benzo[e][1,3]oxazin-4-one

Calculated chemistry of [ 1879887-96-3 ]

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.33
TPSA :	83.81 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	5.93
Consensus Log Po/w :	4.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.93
Solubility :	0.000492 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.39
Solubility :	0.000171 mg/ml ; 0.000000412 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.47
Solubility :	0.0000014 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.63

Safety of [ 1879887-96-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1879887-96-3 ]

* 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 [ 1879887-96-3 ]

[ 1879887-96-3 ] Synthesis Path-Downstream 1~6

1
[ 108847-20-7 ]
[ 1879887-84-9 ]
[ 1879887-96-3 ]

Yield	Reaction Conditions	Operation in experiment
70%	With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In 1,4-dioxane; water at 50℃; for 16h; Schlenk technique; Inert atmosphere;	8-(Dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-1,3-benzoxazin-4-one 20k General procedure: 6-bromo,8-bromo or 6-chloro-8-bromo-2-morpholino-4H-1,3-benzoxazin-4-one 17, 18 or 19 (0.48mmol) was combined with powdered potassium carbonate (200mg, 1.44mmol), bis(triphenylphosphine)palladium(II) dichloride (3mg, 0.04mmol) and the appropriate arylboronic acid (0.52mmol) in a 25mL Schlenk flask containing 1,4-dioxane (7mL) and RO water (3mL) under nitrogen. The reaction mixture was heated at 50°C for 16h with stirring before being cooled, evaporated to dryness under reduced pressure, 10mL of RO water was added. Extracted with chloroform (3×10mL), the chloroform was dried using anhydrous magnesium sulphate and evaporated under reduced pressure. Recrystallization from an appropriate solvent yields pure 6- or 8- aryl-substituted-2-morpholino-4H-1,3-benzoxazin-4-ones compounds 20-22. 8-bromo-2-morpholino-4H-1,3-benzoxazin-4-one 17(150mg) was allowed to react with 4-dibenzothienylboronic acid (119mg) according to general procedure C. Recrystallization from 2-propanol gave 20k as an off white solid (139mg, 70% yield), mp 179-182°C. νmax (ATR)/cm-1 3060w, 2972w, 2867w (C-H), 1674m (C=O), 1626m (C=C), 1557s (C=N). 1H NMR (300MHz, DMSO-d6, 340K) δ 8.43-8.36 (m, 2H, H-16 & H-19), 8.02 (dd, 1H, JH5,H6=7.8Hz, JH5,H7=1.2Hz, H-5), 7.92-7.91 (m, 2H, H-7 & H-13), 7.64 (m, 2H, H-15 & H-21), 7.57-7.50 (m, 3H, H-6, H-14 & H-20), 3.73-3.46 (bm, 8H, 4× CH2 of morpholine). 13C NMR (75MHz, DMSO-d6, 340K) δ 165.2 (C-4), 156.3 (C-2), 150.3 (C-8a), 138.8/138.4/135.9/135.3 (C-10. C-12/C-17/C-18), 134.5 (C-7), 130.0 (C-8), 128.4 (C-21), 127.4 (C-14/C-20), 127.1 (C-5), 125.6 (C-6), 125.2 (C-15), 125.0 (C-14/C-20), 122.9 (C-13), 122.4/122.1 (C-16/C-19), 118.0 (C-4a), 65.3 (C-3′), 44.2 (C-2′). HRMS (C24H18N2O3S) calculated 414.1038, observed 414.1039.

Reference： [1]Morrison, Rick; Al-Rawi, Jasim M.A.; Jennings, Ian G.; Thompson, Philip E.; Angove, Michael J. [European Journal of Medicinal Chemistry, 2016, vol. 110, p. 326 - 339]

2
[ 3883-95-2 ]
8-(dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-1,3-benzoxazin-4-one [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2016,vol. 110,p. 326 - 339

3
[ 97-05-2 ]
[ 1879887-96-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: bromine / water 2.1: sulfuric acid / water / 0.5 h / 20 - 172 °C / Microwave irradiation 3.1: dichloromethane 4.1: sodium hydrogencarbonate / isopropyl alcohol; water / 60 °C 4.2: 0.5 h / 20 °C 5.1: isopropyl alcohol; water / 3 h / 20 °C 6.1: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; 1,4-dioxane / 16 h / 50 °C / Schlenk technique; Inert atmosphere

Reference： [1]Morrison, Rick; Al-Rawi, Jasim M.A.; Jennings, Ian G.; Thompson, Philip E.; Angove, Michael J. [European Journal of Medicinal Chemistry, 2016, vol. 110, p. 326 - 339]

4
[ 50390-26-6 ]
[ 1879887-96-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: sulfuric acid / water / 0.5 h / 20 - 172 °C / Microwave irradiation 2.1: dichloromethane 3.1: sodium hydrogencarbonate / isopropyl alcohol; water / 60 °C 3.2: 0.5 h / 20 °C 4.1: isopropyl alcohol; water / 3 h / 20 °C 5.1: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; 1,4-dioxane / 16 h / 50 °C / Schlenk technique; Inert atmosphere

Reference： [1]Morrison, Rick; Al-Rawi, Jasim M.A.; Jennings, Ian G.; Thompson, Philip E.; Angove, Michael J. [European Journal of Medicinal Chemistry, 2016, vol. 110, p. 326 - 339]

5
[ CAS Unavailable ]
[ 1879887-96-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: isopropyl alcohol; water / 3 h / 20 °C 2: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; 1,4-dioxane / 16 h / 50 °C / Schlenk technique; Inert atmosphere

Reference： [1]Morrison, Rick; Al-Rawi, Jasim M.A.; Jennings, Ian G.; Thompson, Philip E.; Angove, Michael J. [European Journal of Medicinal Chemistry, 2016, vol. 110, p. 326 - 339]

6
[ 1879887-83-8 ]
[ 1879887-96-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sodium hydrogencarbonate / isopropyl alcohol; water / 60 °C 1.2: 0.5 h / 20 °C 2.1: isopropyl alcohol; water / 3 h / 20 °C 3.1: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; 1,4-dioxane / 16 h / 50 °C / Schlenk technique; Inert atmosphere

Reference： [1]Morrison, Rick; Al-Rawi, Jasim M.A.; Jennings, Ian G.; Thompson, Philip E.; Angove, Michael J. [European Journal of Medicinal Chemistry, 2016, vol. 110, p. 326 - 339]

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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[ CAS No. 1879887-96-3 ] {[proInfo.proName]}

Quality Control of [ 1879887-96-3 ]

Related Doc. of [ 1879887-96-3 ]

Product Details of [ 1879887-96-3 ]

Calculated chemistry of [ 1879887-96-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1879887-96-3 ]

Application In Synthesis of [ 1879887-96-3 ]

[ 1879887-96-3 ] Synthesis Path-Downstream 1~6

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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