[ CAS No. 29943-42-8 ] {[proInfo.proName]}

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Quality Control of [ 29943-42-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 29943-42-8 ]

SDS Specification

Alternatived Products of [ 29943-42-8 ]

Product Details of [ 29943-42-8 ]

CAS No. :	29943-42-8	MDL No. :	MFCD00006581
Formula :	C₅H₈O₂	Boiling Point :	No data available
Linear Structure Formula :	O(CH₂CH₂)₂CO	InChI Key :	JMJRYTGVHCAYCT-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	121599
Synonyms :		Chemical Name :	Dihydro-2H-pyran-4(3H)-one

Calculated chemistry of [ 29943-42-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.32
TPSA :	26.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	0.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	68.5 mg/ml ; 0.685 mol/l
Class :	Very soluble
Log S (Ali) :	0.38
Solubility :	243.0 mg/ml ; 2.42 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	15.2 mg/ml ; 0.152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Safety of [ 29943-42-8 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	1224
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 29943-42-8 ]

* 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 [ 29943-42-8 ]
Downstream synthetic route of [ 29943-42-8 ]

[ 29943-42-8 ] Synthesis Path-Upstream 1~2

1
[ 29943-42-8 ]
[ 518990-21-1 ]

Reference： [1] Patent: CN108546266, 2018, A,

2
[ 29943-42-8 ]
[ 1403254-99-8 ]

Reference： [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 4, p. 1556 - 1564
[2] Patent: CN105440023, 2016, A,

[ 29943-42-8 ] Synthesis Path-Downstream 1~4

1
[ 29943-42-8 ]
[ 33024-60-1 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonium formate;palladium 10% on activated carbon; In methanol; water; at 20℃;	Reference Example 17 Tetrahydro-2H-pyran-4-ylamine hydrochloride To a solution of tetrahydro-4H-pyran-4-one (4.30 g, 43.0 mmol) in methanol (112 ml) was added an aqueous solution (12.5 ml) of ammonium formate (25 g, 400 mmol). Insolubles were completely dissolved and then 10percent palladium carbon (5.1 g) was added thereto, which was stirred at room temperature overnight. After the insolubles were filtrated off to obtain a filtrate, which was concentrated, and to the residue was added ethanol (100 ml) and concentrated hydrochloric acid (7.5 ml). The solvent was distilled off under reduced pressure to give an objective product, which was collected by filtration and washed with ether. 1H-NMR (DMSO-d6) delta: 1.54-1.74 (2H, m), 1.82-1.98 (2H, m), 3.27-3.38 (3H, m), 3.87-3.94 (2H, m), 9.05 (3H, bs). IR (KBr) cm-1; 2966, 1377, 1163, 1088, 1015, 986, 862.

Reference： [1]Patent: EP1535922,2005,A1 .Location in patent: Page/Page column 40

2
[ 29943-42-8 ]
[ 32161-30-1 ]
[ 59795-89-0 ]
[ 22483-09-6 ]
C₂₉H₄₁N₃O₇ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 8048 - 8052

3
[ 29943-42-8 ]
[ 88333-03-3 ]
[ 32161-30-1 ]
[ 22483-09-6 ]
C₂₈H₃₉N₃O₇ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 8048 - 8052

4
[ 29943-42-8 ]
[ 32161-30-1 ]
[ 59795-89-0 ]
4-((5S)-8,9-dimethoxy-4-oxo-1,2,3,4,5,6-hexahydro-1,5-epiminobenzo[d]azocin-11-yl)-N-phenethyltetrahydro-2H-pyran-4-carboxamide [ No CAS ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 8048 - 8052

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Isomers

Technical Information

? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 29943-42-8 ]

Ketones

[ 625099-31-2 ]

3,3-Dimethyldihydro-2H-pyran-4(3H)-one

Similarity: 0.80

[ 23462-75-1 ]

Dihydro-2H-pyran-3(4H)-one

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[ 137052-08-5 ]

1-(Tetrahydro-2H-pyran-4-yl)ethanone

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[ 61363-56-2 ]

2H-Pyran-3,5(4H,6H)-dione

Similarity: 0.76

[ 22929-52-8 ]

Dihydrofuran-3(2H)-one

Similarity: 0.75

Related Parent Nucleus of
[ 29943-42-8 ]

Aliphatic Heterocycles

[ 23462-75-1 ]

Dihydro-2H-pyran-3(4H)-one

Similarity: 0.79

[ 137052-08-5 ]

1-(Tetrahydro-2H-pyran-4-yl)ethanone

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[ 61363-56-2 ]

2H-Pyran-3,5(4H,6H)-dione

Similarity: 0.76

[ 22929-52-8 ]

Dihydrofuran-3(2H)-one

Similarity: 0.75

[ 1194-16-7 ]

2,2-Dimethyltetrahydropyran-4-one

Similarity: 0.74

Tetrahydropyrans

[ 625099-31-2 ]

3,3-Dimethyldihydro-2H-pyran-4(3H)-one

Similarity: 0.80

[ 23462-75-1 ]

Dihydro-2H-pyran-3(4H)-one

Similarity: 0.79

[ 137052-08-5 ]

1-(Tetrahydro-2H-pyran-4-yl)ethanone

Similarity: 0.79

[ 61363-56-2 ]

2H-Pyran-3,5(4H,6H)-dione

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[ 1194-16-7 ]

2,2-Dimethyltetrahydropyran-4-one

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Response
Code	Phrase
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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P501	Dispose of contents/container to ...
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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Environmental hazards
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
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[ CAS No. 29943-42-8 ] {[proInfo.proName]}

Quality Control of [ 29943-42-8 ]

Related Doc. of [ 29943-42-8 ]

Product Details of [ 29943-42-8 ]

Calculated chemistry of [ 29943-42-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 29943-42-8 ]

Application In Synthesis of [ 29943-42-8 ]

[ 29943-42-8 ] Synthesis Path-Upstream 1~2

[ 29943-42-8 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 29943-42-8 ]

Ketones

Related Parent Nucleus of [ 29943-42-8 ]

Aliphatic Heterocycles

Tetrahydropyrans

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 29943-42-8 ]

Related Parent Nucleus of
[ 29943-42-8 ]