[ CAS No. 886501-40-2 ]

Name: 886501-40-2|2-Methyl-3-morpholinobenzoic acid|97%
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3d Animation Molecule Structure of 886501-40-2

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Quality Control of [ 886501-40-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 886501-40-2 ]

SDS Specification

Alternatived Products of [ 886501-40-2 ]

Product Details of [ 886501-40-2 ]

CAS No. :	886501-40-2	MDL No. :	MFCD06740122
Formula :	C₁₂H₁₅NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYRWDAQJCORHSV-UHFFFAOYSA-N
M.W :	221.25 g/mol	Pubchem ID :	7148426
Synonyms :

Calculated chemistry of [ 886501-40-2 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.09
TPSA :	49.77 Å²

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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.01 mg/ml ; 0.00457 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.35 mg/ml ; 0.00609 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.984 mg/ml ; 0.00445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Safety of [ 886501-40-2 ]

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 [ 886501-40-2 ]

* 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 [ 886501-40-2 ]

[ 886501-40-2 ] Synthesis Path-Downstream 1~3

1
[ 886501-40-2 ]
[ 1296309-42-6 ]

Yield	Reaction Conditions	Operation in experiment
100%		Step (i)<strong>[886501-40-2]2-methyl-3-morpholinobenzoic acid</strong> (0.5g, 2.26mmol) was dissolved in dry THF (12mL) under Nitrogen and the solution was cooled at 0C with an ice bath. A solution of B (1M in THF, 3.39mL, 3.39mmol) was added dropwise and the reaction was allowed to reach rt overnight. The mixture was quenched with NH4C1 (sat. solution, 2mL) and diluted with ethyl acetate (20mL). The organics were separated, washed with water (lOmL) and brine (lOmL) and dried over Na2S04. The filtered solution was evaporated under vacuum to give (2- methyl-3-morpholinophenyl)methanol as a crude oil which crystallized over 2h (0.5g, quantitative).

Reference： [1]Patent: WO2011/48082,2011,A1 .Location in patent: Page/Page column 175; 176

2
[ 886501-40-2 ]
[ 1296309-43-7 ]

Reference： [1]Patent: WO2011/48082,2011,A1

3
[ 886501-40-2 ]
2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine [ No CAS ]
(2-methyl-3-morpholinophenyl)(2-methyl-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In ethyl acetate; at 20℃; for 1.0h;Inert atmosphere;	General procedure: To a solution of 2-methyl-3-phenyl-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine, Intermediate 1, (150 mg, 0.7 mmol) in dichloromethane (DCM) (5.0 mL) was added HATU (348 mg, 0.91 mmol), followed by DIPEA (0.6 mL, 3.5 mmol) and 1-naphthoic acid (222 mg, 1.3 mmol), and the mixture stirred at room temperature for 1 h. The reaction mixture was diluted with water and the aqueous layer extracted with DCM (*2). The combined organics were washed with brine, dried over Na2SO4, filtered, and concentrated in vacuo. The crude residue was purified by reverse-phase HPLC (Method A) to afford the title compound as a white solid (94 mg, 36% yield). MS (ESI): mass calcd. for C24H21N3O, 367.1; m/z found, 368.1 [M+H]+. 1H NMR (400 MHz, Methanol-d4) delta 8.12-7.93 (m, 2H), 7.89-7.74 (m, 1H), 7.67-7.35 (m, 9H), 5.20-4.92 (m, 2H), 4.46-4.22 (m, 1H), 4.13-3.98 (m, 0.3H), 3.76 (d, J=54.9 Hz, 3H), 3.52-3.41 (m, 1H), 2.93-2.75 (m, 0.7H), 2.57-2.30 (m, 1H).

Reference： [1]Patent: US2020/102303,2020,A1 .Location in patent: Paragraph 0371; 0713-0714; 0749-0750

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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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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P370 + P376	In case of fire: Stop leak if safe to Do so.
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H242	Heating may cause a fire
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H316	Causes mild skin irritation
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H319	Causes serious eye irritation
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H331	Toxic if inhaled
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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 886501-40-2 ]

Quality Control of [ 886501-40-2 ]

Related Doc. of [ 886501-40-2 ]

Product Details of [ 886501-40-2 ]

Calculated chemistry of [ 886501-40-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 886501-40-2 ]

Application In Synthesis of [ 886501-40-2 ]

[ 886501-40-2 ] Synthesis Path-Downstream 1~3

Related Functional Groups of [ 886501-40-2 ]

Aryls

Carboxylic Acids

Related Parent Nucleus of [ 886501-40-2 ]

Morpholines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 886501-40-2 ]

Related Parent Nucleus of
[ 886501-40-2 ]