[ CAS No. 143557-91-9 ] {[proInfo.proName]}

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2D 3D

Structure of 143557-91-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 143557-91-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 143557-91-9 ]

SDS Specification

Alternatived Products of [ 143557-91-9 ]

Product Details of [ 143557-91-9 ]

CAS No. :	143557-91-9	MDL No. :	MFCD22409620
Formula :	C₁₂H₂₁NO₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	227.30	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 143557-91-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.25
TPSA :	49.77 ?2

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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.98 mg/ml ; 0.00872 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.26 mg/ml ; 0.00554 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	36.4 mg/ml ; 0.16 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.94

Safety of [ 143557-91-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 143557-91-9 ]

* 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 [ 143557-91-9 ]

[ 143557-91-9 ] Synthesis Path-Downstream 1~2

1
[ 3032-81-3 ]
[ 143557-91-9 ]
(1R,3R,5S)-tert-butyl 3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46%	With copper(l) iodide; 3,4,7,8-Tetramethyl-o-phenanthrolin; caesium carbonate; In toluene; at 80℃; for 120h;Inert atmosphere; Sealed tube; Molecular sieve;	To a mixture of (1R, 3r, 5S) -tert-butyl 3-hydroxy-8-azabicyclo [3.2.1] octane-8-carboxylate (5.00 g, 22.00 mmol) in toluene (50 mL) was added 3, 5-dichloroiodobenzene (6.00 g, 22.00 mmol) , cesium carbonate (21.50 g, 66.00 mmol) , copper (I) iodide (0.63 g, 3.30 mmol) , 3, 4, 7, 8-tetramethyl-1, 10-phenantroline (1.60 g, 6.60 mmol) and molecular sieves (4A, 5.00 g) . The reaction mixture was degassed by passing a stream of argon through it and then heated at 80 in a sealed vial for 120 hours. After cooling to ambient temperature, the reaction mixture was diluted with ethyl acetate (150 mL) and filtered over diatomaceous earth. Concentration of the filtrate in vacuo gave a residue which was purified by flash chromatography (0 to 20ethyl acetate in hexanes) to afford the title compound as a yellowish oil (3.80 g, 46) :1H NMR (300 MHz, CDCl3) delta 6.93-6.90 (m, 1H) , 6.71-6.69 (m, 2H) , 4.59-4.53 (m, 1H) , 4.28-4.09 (m, 2H) , 2.24-1.85 (m, 8H) , 1.45 (s, 9H) MS (ES+) m/z 316.1, 318.1 (M -55) .

Reference： [1]Patent: WO2015/78374,2015,A1 .Location in patent: Page/Page column 564

2
[ 1120-95-2 ]
[ 143557-91-9 ]
tert-butyl (1R,3r,5S)-3-pyridazin-3-yloxy-8-N-azabicyclo[3.2.1]octane-8-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
21%	With potassium tert-butylate; In tetrahydrofuran; for 16h;Reflux;	General procedure: . Following GP2, t-BuOK (0.1 g, 1 eq., 0.88 mmol) was added to a solution of tert-butyl (1R,3r,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (0.2 g, 1 eq., 0.88 mmol), and <strong>[1120-95-2]3-<strong>[1120-95-2]chloropyridazine</strong></strong> (0.1 g, 1 eq., 0.88 mmol) in dry THF (7 mL). The reaction mixture was refluxed for 16 h. Then, the mixture was quenched with water (15 mL) and extracted with DCM (210 mL). The organic extracts were washed with brine (15 mL), dried over Na2SO4 and concentrated in vacuo to furnish the crude product, which was purified by flash chromatography eluting with cyclohexane/EtOAc (0 to 70percent) to give the pure title compound as colourless oil (0.06 g, 21percent). UPLC-MS (method A): Rt. 2.26 min (TIC); ionization ES+306 [M+H]+. 1H NMR (400 MHz, DMSO-d6): delta 8.87 (dd, J=4.4, 1.3 Hz, 1H), 7.62 (dd, J=8.9, 4.4 Hz, 1H), 7.20 (dd, J=9.0, 1.3 Hz, 1H), 5.52 (t, J=5.0 Hz, 1H), 4.18-3.99 (m, 2H), 2.19-2.00 (m, 4H), 1.99-1.84 (m, 4H), 1.43 (s, 9H).

Reference： [1]Patent: US2019/135778,2019,A1 .Location in patent: Paragraph 0176-0177; 0112-0113

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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Complex Metal Hydride Reductions ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Halogenation ? Heat of Combustion ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Amines ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation

Historical Records

Related Functional Groups of
[ 143557-91-9 ]

Alcohols

[ 478837-18-2 ]

tert-Butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

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tert-Butyl 5-hydroxy-2-aza-bicyclo[2.2.1]heptane-2-carboxylate

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(2S,4R)-tert-Butyl 4-hydroxy-2-methylpyrrolidine-1-carboxylate

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Amides

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tert-Butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

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(R)-1-Boc-piperidine-2-ethanol

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tert-Butyl 4-hydroxy-2,2-dimethylpiperidine-1-carboxylate

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tert-Butyl 5-hydroxy-2-aza-bicyclo[2.2.1]heptane-2-carboxylate

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(2S,4R)-tert-Butyl 4-hydroxy-2-methylpyrrolidine-1-carboxylate

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[ 143557-91-9 ]

Aliphatic Heterocycles

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(R)-1-Boc-piperidine-2-ethanol

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tert-Butyl 4-hydroxy-2,2-dimethylpiperidine-1-carboxylate

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tert-Butyl 5-hydroxy-2-aza-bicyclo[2.2.1]heptane-2-carboxylate

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(2R,4S)-tert-Butyl 4-hydroxy-2-methylpyrrolidine-1-carboxylate

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tert-Butyl exo-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate

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tert-Butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

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tert-Butyl 5-hydroxy-2-aza-bicyclo[2.2.1]heptane-2-carboxylate

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tert-Butyl endo-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate

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tert-Butyl exo-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate

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[ 478832-21-2 ]

tert-Butyl 4-hydroxyazepane-1-carboxylate

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P222	Do not allow contact with air.
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P233	Keep container tightly closed.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P262	Do not get in eyes, on skin, or on clothing.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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[ CAS No. 143557-91-9 ] {[proInfo.proName]}

Quality Control of [ 143557-91-9 ]

Related Doc. of [ 143557-91-9 ]

Product Details of [ 143557-91-9 ]

Calculated chemistry of [ 143557-91-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 143557-91-9 ]

Application In Synthesis of [ 143557-91-9 ]

[ 143557-91-9 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 143557-91-9 ]

Alcohols

Amides

Related Parent Nucleus of [ 143557-91-9 ]

Aliphatic Heterocycles

Other Aliphatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 143557-91-9 ]

Related Parent Nucleus of
[ 143557-91-9 ]