[ CAS No. 169206-67-1 ] {[proInfo.proName]}

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2D 3D

Structure of 169206-67-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 169206-67-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 169206-67-1 ]

SDS Specification

Alternatived Products of [ 169206-67-1 ]

Product Details of [ 169206-67-1 ]

CAS No. :	169206-67-1	MDL No. :	MFCD11111226
Formula :	C₁₃H₂₂N₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNMWIKVFYHYBKX-UHFFFAOYSA-N
M.W :	254.33	Pubchem ID :	10015184
Synonyms :

Calculated chemistry of [ 169206-67-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.56
TPSA :	58.64 ?2

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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	5.25 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	7.16 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.37 mg/ml ; 0.0054 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 169206-67-1 ]

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 [ 169206-67-1 ]

* 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 [ 169206-67-1 ]

[ 169206-67-1 ] Synthesis Path-Downstream 1~1

1
[ 51376-06-8 ]
[ 169206-67-1 ]
tert-butyl 2-(benzo[γ][1,2,5]oxadiazol-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 120℃; for 0.2h;Inert atmosphere; Sealed tube; Microwave irradiation;	A microwave vial containing tert-butyl 3-oxo-2,8-diazaspiro[4.5]decane-8- carboxylate (INTERMEDIATE 15) (200 mg, 0.786 mmol), 5-bromobenzo[Y][l,2,5]oxadiazole (156 mg, 0.786 mmol), Pd2(dba)3 (144 mg, 0.157 mmol), Xantphos (182 mg, 0.315 mmol) and cesium carbonate (384 mg, 1.18 mmol) in dioxane (3.9 mL) was sealed and evacuated and purged with nitrogen before heating in microwave to 120C for 12 min. The reaction was cooled, partitioned between EtOAc (150 mL) and water (40 mL). The organic phase was washed with brine, dried over magnesium sulfate, filtered and concentrated to give the crude material, which was purified via MPLC (30-80% EtOAc/hexanes) to afford tert-butyl 2-(benzo[y][l,2,5]oxadiazol-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate. LC-MS (372, m/z): 373 [M+l]+.

Reference： [1]Patent: WO2016/60941,2016,A1 .Location in patent: Page/Page column 67; 68

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Isomers

Technical Information

? Acyl Group Substitution ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Hydride Reductions ? Lawesson's Reagent ? Preparation of Amines ? Reactions of Amines ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes

Historical Records

Related Functional Groups of
[ 169206-67-1 ]

Amides

[ 1158750-91-4 ]

tert-Butyl 3-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate

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tert-Butyl 4-carbamoylpiperidine-1-carboxylate

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tert-Butyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

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Related Parent Nucleus of
[ 169206-67-1 ]

Pyrrolidines

[ 1158750-91-4 ]

tert-Butyl 3-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate

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tert-Butyl 1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

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tert-Butyl 1-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate

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tert-Butyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

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Piperidines

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tert-Butyl 1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

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Spiroes

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P235 + P410	Keep cool. Protect from sunlight.
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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.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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H401	Toxic to aquatic life
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[ CAS No. 169206-67-1 ] {[proInfo.proName]}

Quality Control of [ 169206-67-1 ]

Related Doc. of [ 169206-67-1 ]

Product Details of [ 169206-67-1 ]

Calculated chemistry of [ 169206-67-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 169206-67-1 ]

Application In Synthesis of [ 169206-67-1 ]

[ 169206-67-1 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 169206-67-1 ]

Amides

Related Parent Nucleus of [ 169206-67-1 ]

Pyrrolidines

Piperidines

Spiroes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 169206-67-1 ]

Related Parent Nucleus of
[ 169206-67-1 ]