[ CAS No. 217806-26-3 ] tert-Butyl azetidin-3-ylcarbamate hydrochloride

Cat. No.: A129531

2D 3D

Structure of 217806-26-3 * Storage: Keep in dark place,Sealed in dry,Room Temperature

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* Storage: Keep in dark place,Sealed in dry,Room Temperature

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Quality Control of [ 217806-26-3 ]

COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 217806-26-3 ]

Product Details of [ 217806-26-3 ]

CAS No. :	217806-26-3	MDL No. :	MFCD09839423
Formula :	C₈H₁₇ClN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLOLOLUAVFGUTD-UHFFFAOYSA-N
M.W :	208.69	Pubchem ID :	22101213
Synonyms :

Calculated chemistry of [ 217806-26-3 ] Expand+

Safety of [ 217806-26-3 ]

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 [ 217806-26-3 ]

* 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 [ 217806-26-3 ]

[ 217806-26-3 ] Synthesis Path-Downstream 1~2

1
[ 217806-26-3 ]
[ 1046816-75-4 ]
tert-butyl (1-(5-(hydroxymethyl)pyrimidin-2-yl)azetidin-3-yl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 130℃; for 3h;Microwave irradiation;	To a microwave reaction vial with terf-butyl azetidin-3-ylcarbamate hydrochloride (433 mg, 2.1 mmol) in acetonitrile (10 mL) was added <strong>[1046816-75-4](2-chloropyrimidin-5-yl)methanol</strong> (300 mg, 2.1 mmol) and N,N-diisopropylethylamine (1 .8 mL, 10 mmol). The mixture was heated in a microwave at 130 for 3 h, cooled and concentrated. The resulting residue was purified on silica gel eluting with a 30%-100% EtOAc:EtOH (3:1) in hexanes gradient to give the title compound (415 mg, 71 %) as a white solid. 1H NMR (400 MHz, CD3OD) delta 1 .47 (s, 9 H), 3.96 (dd, J = 9, 6 Hz, 2 H), 4.38 (t, J = 8 Hz, 2 H), 4.48 (s, 2 H), 4.48-4.57 (m, 1 H), 8.34 (s, 2 H); LC-MS (LC-ES) M+H = 281 .

Reference： [1]Patent: WO2018/69863,2018,A1 .Location in patent: Page/Page column 173

2
[ 217806-26-3 ]
[ 65370-42-5 ]
C₁₃H₁₈N₄O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73.4%	With sodium hydrogencarbonate; In dimethyl sulfoxide; at 70℃; for 16h;	A mixture of Intermediate 1 (11.0 g, 69.3 mmol, 1 eq), Intermediate 2 (21.7 g, 104.0 mmol, 1.5 eq, HC1) and NaHCCb (14.5 g, 173.4 mmol, 6.75 mL, 2.5 eq) in DMSO (100.0 mL) was stirred at 70C for 16 h. TLC (Petroleum ether/Ethyl acetat = 1/1, Rf = 0.24) indicated the starting material was consumed completely. The reaction mixtures were combined, and then diluted with EhO (50.0 mL) and extracted with EtOAc (20.0 mL x 3). The combined organic layers were washed with LEO (50.0 mL x 5) and brine (20.0 mL ), dried over Na2S04, filtered and concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (SiCh, Petroleum ether/Ethyl acetate = 20/1 to 1/1). Intermediate 3 (15.0 g, 50.9 mmol, 73.4% yield) was obtained as a yellow solid. NMR : MeOD Varian_Y_400MHz 8.07 (d, J = 5.7 Hz, 1H), 7.19 (d, J = 2.2 Hz, 1H), 6.66 (dd, J = 2.2, 5.7 Hz, 1H), 4.60 (br s, 1H), 4.37 (t, J = 8.2 Hz, 2H), 3.93 (dd, J = 5.6, 8.5 Hz, 2H), 1.45 (s, 9H)

Reference： [1]Patent: WO2020/142557,2020,A1 .Location in patent: Paragraph 00511

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Technical Information

• Acyl Group Substitution • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Halogenation • Heat of Combustion • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Historical Records

Related Functional Groups of
[ 217806-26-3 ]

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Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.65
TPSA :	50.36 Å²

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) :	-6.76 cm/s

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.57

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

Log S (ESOL) :	-1.59
Solubility :	5.39 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	3.37 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	6.94 mg/ml ; 0.0333 mol/l
Class :	Soluble

[ CAS No. 217806-26-3 ] tert-Butyl azetidin-3-ylcarbamate hydrochloride

Quality Control of [ 217806-26-3 ]

Related Doc. of [ 217806-26-3 ]

Product Details of [ 217806-26-3 ]

Calculated chemistry of [ 217806-26-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 217806-26-3 ]

Application In Synthesis of [ 217806-26-3 ]

[ 217806-26-3 ] Synthesis Path-Downstream 1~2

Technical Information