[ CAS No. 108-97-4 ] {[proInfo.proName]}

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2D 3D

Structure of 108-97-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 108-97-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 108-97-4 ]

SDS Specification

Alternatived Products of [ 108-97-4 ]

Product Details of [ 108-97-4 ]

CAS No. :	108-97-4	MDL No. :	MFCD00006576
Formula :	C₅H₄O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CVQUWLDCFXOXEN-UHFFFAOYSA-N
M.W :	96.08	Pubchem ID :	7968
Synonyms :

Calculated chemistry of [ 108-97-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.98
TPSA :	30.21 ?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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	6.77 mg/ml ; 0.0705 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	45.9 mg/ml ; 0.478 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	1.36 mg/ml ; 0.0142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Safety of [ 108-97-4 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 108-97-4 ]

* 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 [ 108-97-4 ]

[ 108-97-4 ] Synthesis Path-Downstream 1~2

1
[ 499-05-8 ]
[ 108-97-4 ]

Reference： [1]Annali di Chimica,1955,vol. 45,p. 695,704

2
[ 108-97-4 ]
[ 36725-28-7 ]
[ 113118-40-4 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; ammonium hydroxide; In water;	EXAMPLE 16 (R)-5-Methyl-6-[4-(4-oxo-1,4-dihydropyridin-1-yl)phenyl]-4,5-dihydro-3(2H)-pyridazinone A mixture of (R)-6-(4-aminophenyl)-5-methyl-4,5-dihydro-3(2H)-pyridazinone (100 mg), 4H-pyran-4-one (52 mg) and hydrochloric acid (0.1N, 1 ml) in water (1.3 ml) was stirred under reflux under nitrogen for 3 hours. Aqueous ammonia (880, 0.01 ml) was added to the cooled reaction mixture to afford the title compound which was collected, washed with water and dried, 91 mg, m.p. 257-8 C. (softens 120 C.), [alpha]D25 =-369.5 (1.07% in dimethylformamide).

Reference： [1]Patent: US4906628,1990,A

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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
[ 108-97-4 ]

Ketones

[ 4652-27-1 ]

4-Methoxybut-3-en-2-one

Similarity: 0.87

[ 70254-61-4 ]

2-Hydroxy-6-methyl-4H-pyran-4-one

Similarity: 0.62

[ 4940-11-8 ]

2-Ethyl-3-hydroxy-4H-pyran-4-one

Similarity: 0.59

[ 99-32-1 ]

4-Oxo-4H-pyran-2,6-dicarboxylic acid

Similarity: 0.55

[ 3511-32-8 ]

5-Methylfuran-3(2H)-one

Similarity: 0.54

Related Parent Nucleus of
[ 108-97-4 ]

Aliphatic Heterocycles

[ 70254-61-4 ]

2-Hydroxy-6-methyl-4H-pyran-4-one

Similarity: 0.62

[ 99-32-1 ]

4-Oxo-4H-pyran-2,6-dicarboxylic acid

Similarity: 0.55

[ 1551-45-7 ]

Ethyl 4-oxo-4H-pyran-2-carboxylate

Similarity: 0.50

Pyrans

[ 70254-61-4 ]

2-Hydroxy-6-methyl-4H-pyran-4-one

Similarity: 0.62

[ 4940-11-8 ]

2-Ethyl-3-hydroxy-4H-pyran-4-one

Similarity: 0.59

[ 99-32-1 ]

4-Oxo-4H-pyran-2,6-dicarboxylic acid

Similarity: 0.55

[ 25090-33-9 ]

3,4-Dihydro-2H-pyran-5-carbaldehyde

Similarity: 0.51

[ 1551-45-7 ]

Ethyl 4-oxo-4H-pyran-2-carboxylate

Similarity: 0.50

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Response
Code	Phrase
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H205	May mass explode in fire
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H221	Flammable gas
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H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 108-97-4 ] {[proInfo.proName]}

Quality Control of [ 108-97-4 ]

Related Doc. of [ 108-97-4 ]

Product Details of [ 108-97-4 ]

Calculated chemistry of [ 108-97-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 108-97-4 ]

Application In Synthesis of [ 108-97-4 ]

[ 108-97-4 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 108-97-4 ]

Ketones

Related Parent Nucleus of [ 108-97-4 ]

Aliphatic Heterocycles

Pyrans

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 108-97-4 ]

Related Parent Nucleus of
[ 108-97-4 ]