[ CAS No. 340962-93-8 ] {[proInfo.proName]}

Name: 340962-93-8|1-Boc-4-Morpholin-4-ylmethyl-piperidine|95%
Brand: Ambeed
SKU: A261789
Rating: 93 (29 reviews)

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Quality Control of [ 340962-93-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 340962-93-8 ]

SDS Specification

Alternatived Products of [ 340962-93-8 ]

Product Details of [ 340962-93-8 ]

CAS No. :	340962-93-8	MDL No. :	MFCD16659738
Formula :	C₁₅H₂₈N₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEBJLJUIVLSYED-UHFFFAOYSA-N
M.W :	284.39	Pubchem ID :	57449817
Synonyms :

Calculated chemistry of [ 340962-93-8 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.41
TPSA :	42.01 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.67 mg/ml ; 0.00588 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	2.77 mg/ml ; 0.00976 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	3.93 mg/ml ; 0.0138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

Safety of [ 340962-93-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 340962-93-8 ]

* 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.

Upstream synthesis route of [ 340962-93-8 ]
Downstream synthetic route of [ 340962-93-8 ]

[ 340962-93-8 ] Synthesis Path-Upstream 1~4

1
[ 110-91-8 ]
[ 340962-93-8 ]

Yield	Reaction Conditions	Operation in experiment
75%	Stage #1: for 6 h; Stage #2: With sodium tetrahydroborate In deuteromethanol at 20℃;	To a solution of tert-butyl 4-formylpiperidine-1-carboxylate (1.00 g, 4.69 mmol) in MeOH (10 mL) was added morpholine (613 mg, 7.04 mmol). The resulting mixture was stirred for 6 hr, then NaBH₃CN (444 mg, 7.07 mmol) was added. The resulting solution was stirred at room temperature overnight and quenched with H₂O (1 mL). The resulting mixture was concentrated under vacuum. The residue was purified by flash chromatography on silica gel eluting with 3percent MeOH in DCM. This resulted in 1.0 g (75percent) of tert-butyl 4-(morpholin-4-ylmethyl) piperidine-1-carboxylate as yellow oil. LCMS (Method 25) [M+H]⁺=285.0, R_T=0.59 min.

Reference： [1] Patent: US2015/336962, 2015, A1, . Location in patent: Paragraph 0840
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 4, p. 491 - 494
[3] Patent: WO2006/46031, 2006, A1, . Location in patent: Page/Page column 71-72

2
[ 6457-49-4 ]
[ 340962-93-8 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 4, p. 491 - 494

3
[ 24424-99-5 ]
[ 340962-93-8 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 4, p. 491 - 494

4
[ 123855-51-6 ]
[ 340962-93-8 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 4, p. 491 - 494

[ 340962-93-8 ] Synthesis Path-Downstream 1~8

1
[ 110-91-8 ]
[ 137076-22-3 ]
[ 340962-93-8 ]

Yield	Reaction Conditions	Operation in experiment
75%		To a solution of tert-butyl 4-formylpiperidine-1-carboxylate (1.00 g, 4.69 mmol) in MeOH (10 mL) was added morpholine (613 mg, 7.04 mmol). The resulting mixture was stirred for 6 hr, then NaBH3CN (444 mg, 7.07 mmol) was added. The resulting solution was stirred at room temperature overnight and quenched with H2O (1 mL). The resulting mixture was concentrated under vacuum. The residue was purified by flash chromatography on silica gel eluting with 3% MeOH in DCM. This resulted in 1.0 g (75%) of tert-butyl 4-(morpholin-4-ylmethyl) piperidine-1-carboxylate as yellow oil. LCMS (Method 25) [M+H]+=285.0, RT=0.59 min.
		140 2-( 1 H-Indazol-4- yl)-4-morpholin-4- yl-6-(4-morpholin-4- ylmethyl-piperidin- 1 - ylmethyl)-thieno[3,2-d]pyrimidine.Via 2-chloro-4-morpholin-4-yl-6-(4-morpholin-4-ylmethyl-piperidin- 1 - ylmethyl)-thieno[3,2-d]pyrimidine, prepared from 4-piperidin-4-ylmethyl- morpholine. Amine preparation: To a solution of l-BOC-piperidine-4-ethyl ester (2.Og), stirring in dry DCM (3OmL), at -78C under a nitrogen atmosphere was added diisobutylaluminium hydride solution (1.0M in hexane; 8.OmL), the mixture was stirred at -78C for 2 h, then warmed to room temperature and quenched with MeOH (ImL). The mixture was extracted into DCM and dried (MgSO4), and the solvents removed in vacuo to give a residue which was purified using flash chromatography to give l-BOC-4-formyl-piperidine (457mg).To a solution of l-BOC-4-formyl-piperidine (210mg) in dry 1,2- dichloroethane (1OmL), was added morpholine (86mg) and glacial acetic acid (60muL) and stirred for 1 h at room temperature. To the mixture was added sodium triacetoxyborohydride (272 mg) and the mixture stirred for 12 h. The reaction mixture was extracted into DCM (25mL), washed with 50 % sodium bicarbonate solution (1OmL), brine (1OmL), and dried (MgSO-J.The solvents were removed in vacuo to give a residue which was purified by flash chromatography to give 4- mophiholine-4-ylmethyl-piperidine-l-carboxylic acid tert-butyl ester (120mg). Treatment with TFA yielded the desired amine which was isolated as the TFA salt. EPO <DP n="74"/>1H NMR (400 MHz, J6-DMSO) 1.13 (m, 2H), 1.50 (m, IH)5 1.67 (m, 2H), 2.04 (m, 2H), 2.10 (d, 2H, J=7.2 Hz), 2.28 (br s, 4H), 2.89 (m, 2H), 3.53 (m, 4H), 3.77 (m, 4H + CH2), 3.99 (m, 4H), 7.45 (t, 2H, J=9.8 Hz), 7.65 (d, IH, J=8.2 Hz), 8.21 (d, IH, J=6.8 Hz), 8.87 (s, IH), 13.15 (bs, IH); MS (ESI+) 534.3 (MH+).

Reference： [1]Patent: US2015/336962,2015,A1 .Location in patent: Paragraph 0840
[2]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 491 - 494
[3]Patent: WO2006/46031,2006,A1 .Location in patent: Page/Page column 71-72

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[ 340962-93-8 ]
[ 81310-62-5 ]