[ CAS No. 215309-00-5 ] {[proInfo.proName]}

Name: 215309-00-5|3-Morpholinobenzoic acid|97%
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SKU: A203872
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Quality Control of [ 215309-00-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 215309-00-5 ]

Product Details of [ 215309-00-5 ]

CAS No. :	215309-00-5	MDL No. :	MFCD06659078
Formula :	C₁₁H₁₃NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSKFQESEPGOWBS-UHFFFAOYSA-N
M.W :	207.23	Pubchem ID :	2795549
Synonyms :

Calculated chemistry of [ 215309-00-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.13
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.93 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	6.26 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.26 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Safety of [ 215309-00-5 ]

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

Application In Synthesis of [ 215309-00-5 ]

* 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.

Upstream synthesis route of [ 215309-00-5 ]
Downstream synthetic route of [ 215309-00-5 ]

[ 215309-00-5 ] Synthesis Path-Upstream 1~9

1
[ 204078-31-9 ]
[ 215309-00-5 ]

Reference： [1] Tetrahedron, 1999, vol. 55, # 46, p. 13285 - 13300
[2] Patent: WO2003/90912, 2003, A1, . Location in patent: Page/Page column 95-96

2
[ 221876-08-0 ]
[ 215309-00-5 ]

Reference： [1] Tetrahedron, 1999, vol. 55, # 46, p. 13285 - 13300
[2] Patent: EP1226126, 2005, B1, . Location in patent: Page 28

3
[ 221876-08-0 ]
[ 215309-00-5 ]
[ 250681-53-9 ]

Reference： [1] Patent: US6593333, 2003, B1,

4
[ 145127-37-3 ]
[ 215309-00-5 ]

Reference： [1] Tetrahedron, 1999, vol. 55, # 46, p. 13285 - 13300

5
[ 24398-88-7 ]
[ 215309-00-5 ]

Reference： [1] Tetrahedron, 1999, vol. 55, # 46, p. 13285 - 13300
[2] Tetrahedron, 1999, vol. 55, # 46, p. 13285 - 13300
[3] Tetrahedron, 1999, vol. 55, # 46, p. 13285 - 13300

6
[ 6952-59-6 ]
[ 215309-00-5 ]

Reference： [1] Tetrahedron, 1999, vol. 55, # 46, p. 13285 - 13300

7
[ 110-91-8 ]
[ 535-80-8 ]
[ 215309-00-5 ]

Reference： [1] RSC Advances, 2014, vol. 4, # 99, p. 55815 - 55826

8
[ 451-02-5 ]
[ 215309-00-5 ]

Reference： [1] Tetrahedron, 1999, vol. 55, # 46, p. 13285 - 13300

9
[ 403-54-3 ]
[ 215309-00-5 ]

Reference： [1] Patent: WO2003/90912, 2003, A1,

[ 215309-00-5 ] Synthesis Path-Downstream 1~40

1
[ 204078-31-9 ]
[ 215309-00-5 ]

Yield	Reaction Conditions	Operation in experiment
		A mixture of 119A (9.50 g) in 6N aqueous sulfuric acid (80 mL) was refluxed for 20 h. After cooling to to 0C, the mixture was brought to a pH of 2 by the slow addition of aqueous sodium hydroxide solution (50% w/w). After stirring for 15 min, the resulting solid was collected by filtration and washed with water then triturated with ethyl acetate (600 ml). The aqueous filtrate was extracted with additional ethyl acetate (450 ml) and the combined organic extracts were dried over anhydrous sodium sulfate, filtered, and concentrated in vacuo to afford 9.50 g of 119B as a light pink solid. HPLC Ret. Time: 1.94 min. MH+ (m/z) 208.1.

Reference： [1]Tetrahedron,1999,vol. 55,p. 13285 - 13300
[2]Patent: WO2003/90912,2003,A1 .Location in patent: Page/Page column 95-96

2
[ 145127-37-3 ]
[ 215309-00-5 ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 13285 - 13300

3
[ 221876-08-0 ]
[ 215309-00-5 ]

Yield	Reaction Conditions	Operation in experiment
		A mixture of the material so obtained, 5M sodium hydroxide solution (2.5 ml) and butanol (2 ml) was stirred and heated to 115C for 18 hours. The mixture was evaporated and the residue was acidified by the addition of 1N aqueous hydrochloric acid solution (12.5 ml). The resultant precipitate was isolated, washed with water and dried to give 3-morpholinobenzoic acid (0.15 g); NMR Spectrum: (DMSOd6) 3.1 (t, 4H), 3.73 (t, 4H), 7.19 (d, 1H), 7.32 (d, 1H), 7.38 (t, 1H), 7.42 (s, 1H).

Reference： [1]Tetrahedron,1999,vol. 55,p. 13285 - 13300
[2]Patent: EP1226126,2005,B1 .Location in patent: Page 28

4
[ 215309-00-5 ]
[ 221876-07-9 ]

Yield	Reaction Conditions	Operation in experiment
	With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 20.0℃; for 18h;	Oxalyl chloride (0.14 ml) was added to a solution of <strong>[215309-00-5]3-morpholinobenzoic acid</strong> (0.28 g) in methylene chloride (10 ml) which contained DMF (2 drops). The reaction mixture was stirred for 18 hours at ambient temperature. The mixture was evaporated and azeotroped with toluene to give 3-morpholinobenzoyl chloride (0.3 g); Mass Spectrum: M+H+ 222
	With oxalyl dichloride; triethylamine;N,N-dimethyl-formamide; In toluene; at 20.0℃; for 0.5h;	5-(3-morpholinophenyl)oxazole-4-carboxylic acid Step 1 : To a suspension of <strong>[215309-00-5]3-morpholin-4-ylbenzoic acid</strong> (1 .0 g, 4.83 mmol) in toluene (8.5 mL), DMF (3 drops) and oxayl chloride (0.66 mL, 7.24 mmol) was added. To the resulting mixture was added toluene (1 mL) and Et3N (1.5 mL). The reaction mixture was stirred for 30 min and the solvent was removed under reduced pressure.
	With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 20.0℃; for 3h;	To 119B (10.3 g, 50.0 mmol) in anhydrous dichloromethane (300mL) at rt was slowly added oxalyl chloride (5.2 mL, 60.0 mmol) followed by 1 drop of anhydrous DMF. The reaction was stirred at room temperature for 3 h and the solvent was removed in vacuo to afford an oil which was dissolved in anhydrous dichloromethane (200 mL). To this solution was added 4-methyl-3-nitroaniline (50 mmol) followed by a slow addition of triethylamine (20 mL, 140 mmol) and the mixture was stirred at rt overnight. The reaction was diluted with dichloromethane (400mL) and washed with water (150 mL x 2), saturated aqueous sodium bicarbonate (150mL x 2), then dried over anhydrous magnesium sulfate, filtered, and concentrated in vacuo to afford the crude product which was recrystallized from ethyl acetate to give 9.57 g (56%) of 119C as a yellow solid. HPLC Ret. Time: 3. 07min. MH+ (m/z) 342.1.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 5383 - 5387
[2]Patent: EP1226126,2005,B1 .Location in patent: Page 28
[3]Patent: WO2012/110986,2012,A1 .Location in patent: Page/Page column 38-39
[4]Patent: WO2003/90912,2003,A1 .Location in patent: Page/Page column 96-97

5
[ 873662-50-1 ]
[ 215309-00-5 ]
<i>N</i>-{4-[4-(5-methoxy-benzo[<i>d</i>]isoxazol-3-yl)-piperazin-1-yl]-butyl}-3-morpholin-4-yl-benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 358 - 365

6
[ 215309-00-5 ]
[ 250681-53-9 ]