[ CAS No. 1124-29-4 ] {[proInfo.proName]}

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2D 3D

Structure of 1124-29-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1124-29-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1124-29-4 ]

SDS Specification

Alternatived Products of [ 1124-29-4 ]

Product Details of [ 1124-29-4 ]

CAS No. :	1124-29-4	MDL No. :	MFCD10697705
Formula :	C₇H₇NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMNAPXPEWSOPER-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	15882189
Synonyms :

Calculated chemistry of [ 1124-29-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.45
TPSA :	50.19 ?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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	5.59 mg/ml ; 0.0408 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	10.1 mg/ml ; 0.0734 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.41 mg/ml ; 0.0175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Safety of [ 1124-29-4 ]

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

Application In Synthesis of [ 1124-29-4 ]

* 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 [ 1124-29-4 ]

[ 1124-29-4 ] Synthesis Path-Downstream 1~4

1
[ 14188-94-4 ]
[ 108-24-7 ]
[ 62838-65-7 ]
[ 1124-29-4 ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 8841 - 8850

2
[ 350-03-8 ]
[ 62838-65-7 ]
[ 1124-29-4 ]

Reference： [1]Patent: WO2012/112743,2012,A1

3
[ 14188-94-4 ]
[ 62838-65-7 ]
[ 1124-29-4 ]

Yield	Reaction Conditions	Operation in experiment
	In acetic anhydride; for 64.0h;Reflux;	Step 2: 3-Acetyl-lH-pyridin-2-one and 5-acetyl-lH-pyridin-2-one[00182] A suspension of 1 -( 1 -oxidopyridin- 1 -ium-3 -yl)ethanone (1.93 g, 14.0 mmol) in acetic anhydride (21.6 mL, 229 mmol) was heated at reflux for 64 hours. The solvent was evaporated under reduced pressure and the crude residue was dissolved in ethyl acetate. Silica gel was added and the slurry was stirred. The slurry was filtered using ethyl acetate and the filtrate was evaporated under reduced pressure to give a mixture of 3-acetylpyridin-2(lH)- one and 5-acetylpyridin-2(lH)-one.

Reference： [1]Patent: WO2012/112743,2012,A1 .Location in patent: Page/Page column 74

4
[ 62838-65-7 ]
[ 79099-07-3 ]
[ 1124-29-4 ]
[ 1394030-76-2 ]

Yield	Reaction Conditions	Operation in experiment
14%	With pyrrolidine; In toluene; at 110℃; for 17.0h;	Step 2: 3-Acetyl-lH-pyridin-2-one and 5-acetyl-lH-pyridin-2-one[00182] A suspension of 1 -( 1 -oxidopyridin- 1 -ium-3 -yl)ethanone (1.93 g, 14.0 mmol) in acetic anhydride (21.6 mL, 229 mmol) was heated at reflux for 64 hours. The solvent was evaporated under reduced pressure and the crude residue was dissolved in ethyl acetate. Silica gel was added and the slurry was stirred. The slurry was filtered using ethyl acetate and the filtrate was evaporated under reduced pressure to give a mixture of 3-acetylpyridin-2(lH)- one and 5-acetylpyridin-2(lH)-one. To the mixture was added tert-butyl 4-oxopiperidine-l- carboxylate (2.78 g, 14.0 mmol), pyrrolidine (2.57 mL, 30.7 mmol) and toluene (19 mL).Molecular sieves (1 g) were added and the mixture was heated at 110 C for 17 hours. The mixture was cooled to room temperature and was filtered using ethyl acetate. The filtrate was washed with water (2 x 50 mL). The combined organics were dried over sodium sulfate, filtered and the solvent was evaporated under reduced pressure. The crude residue was purified on silica gel utilizing a gradient of 0-100% ethyl acetate in hexane to yield tert-butyl 4- oxospiro[3H-pyrano[2,3-b]pyridine-2,4'-piperidine]- -carboxylate (614 mg, 14%). ESI-MS m/z calc. 318.2, found 319.5 (M+l)+; Retention time: 1.32 minutes (3 min run).

Reference： [1]Patent: WO2012/112743,2012,A1 .Location in patent: Page/Page column 74-75

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Isomers

Technical Information

? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Pharmaceutical Intermediates of
[ 1124-29-4 ]

Perampanel Intermediates

[ 381233-78-9 ]

[2,3'-Bipyridin]-6'(1'H)-one

[ 381233-75-6 ]

5-Bromo-3-iodopyridin-2(1H)-one

[ 624-28-2 ]

2,5-Dibromopyridine

[ 381248-06-2 ]

3-Bromo-5-(2-pyridyl)-1-phenyl-1,2-dihydropyridin-2-one

[ 381233-96-1 ]

5-Bromo-3-iodopyridin-2-amine

Related Functional Groups of
[ 1124-29-4 ]

Alcohols

[ 188554-13-4 ]

2-Hydroxyisonicotinaldehyde

Similarity: 0.76

[ 22282-72-0 ]

2-Hydroxyisonicotinic acid

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[ 30152-05-7 ]

1-(3-Hydroxypyridin-4-yl)ethanone

Similarity: 0.66

[ 89640-67-5 ]

6-Hydroxypicolinamide

Similarity: 0.66

[ 86454-13-9 ]

2-Hydroxy-6-methylisonicotinic acid

Similarity: 0.64

Ketones

[ 213193-32-9 ]

5-Acetyl-2-methoxypyridine

Similarity: 0.91

[ 350-03-8 ]

1-(Pyridin-3-yl)ethanone

Similarity: 0.82

[ 1570-48-5 ]

1-(Pyridin-3-yl)propan-1-one

Similarity: 0.79

[ 1701-70-8 ]

1-(Pyridin-3-yl)butan-1-one

Similarity: 0.78

[ 35779-35-2 ]

Di(pyridin-3-yl)methanone

Similarity: 0.78

Related Parent Nucleus of
[ 1124-29-4 ]

Pyridines

[ 213193-32-9 ]

5-Acetyl-2-methoxypyridine

Similarity: 0.91

[ 350-03-8 ]

1-(Pyridin-3-yl)ethanone

Similarity: 0.82

[ 1570-48-5 ]

1-(Pyridin-3-yl)propan-1-one

Similarity: 0.79

[ 1701-70-8 ]

1-(Pyridin-3-yl)butan-1-one

Similarity: 0.78

[ 35779-35-2 ]

Di(pyridin-3-yl)methanone

Similarity: 0.78

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Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
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.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P372	Explosion risk in case of fire.
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.
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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:
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.
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P411
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
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
H204	Fire or projection hazard
H205	May mass explode in fire
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H221	Flammable gas
H222	Extremely flammable aerosol
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
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H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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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
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 1124-29-4 ] {[proInfo.proName]}

Quality Control of [ 1124-29-4 ]

Related Doc. of [ 1124-29-4 ]

Product Details of [ 1124-29-4 ]

Calculated chemistry of [ 1124-29-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1124-29-4 ]

Application In Synthesis of [ 1124-29-4 ]

[ 1124-29-4 ] Synthesis Path-Downstream 1~4

Technical Information

Pharmaceutical Intermediates of [ 1124-29-4 ]

Perampanel Intermediates

Related Functional Groups of [ 1124-29-4 ]

Alcohols

Ketones

Related Parent Nucleus of [ 1124-29-4 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Pharmaceutical Intermediates of
[ 1124-29-4 ]

Related Functional Groups of
[ 1124-29-4 ]

Related Parent Nucleus of
[ 1124-29-4 ]