[ CAS No. 26377-17-3 ] {[proInfo.proName]}

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2D 3D

Structure of 26377-17-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 26377-17-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 26377-17-3 ]

SDS Specification

Alternatived Products of [ 26377-17-3 ]

Product Details of [ 26377-17-3 ]

CAS No. :	26377-17-3	MDL No. :	MFCD00094021
Formula :	C₁₀H₁₁NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCJNYGPKMQQCPX-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	2735202
Synonyms :

Calculated chemistry of [ 26377-17-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.14
TPSA :	56.26 ?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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.72 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	5.29 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.265 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Safety of [ 26377-17-3 ]

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

Application In Synthesis of [ 26377-17-3 ]

* 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 [ 26377-17-3 ]

[ 26377-17-3 ] Synthesis Path-Downstream 1~3

1
[ 1128-56-9 ]
[ 26377-17-3 ]
1-Phenyl-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one [ No CAS ]

Reference： [1]Polish Journal of Chemistry,1983,vol. 57,p. 1219 - 1230

2
[ 26377-17-3 ]
[ 28710-97-6 ]
[ 86966-69-0 ]

Reference： [1]Polish Journal of Chemistry,1981,vol. 55,p. 2165 - 2170

3
[ 26377-17-3 ]
[ 26893-39-0 ]
[ 402560-87-6 ]

Yield	Reaction Conditions	Operation in experiment
8.0g (75%)	With potassium carbonate; In ethanol; water;	3.1. 2-(Pyridin-4-yl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one A mixture of 8.98g (46.5 mmol) of ethyl 3-(4-pyridyl)-3-oxopropionate and 8.0g (46.5 mmol) of <strong>[26893-39-0]2-amino-3,4,5,6-tetrahydropyrimidine dihydrochloride</strong> (prepared according to J. Org. Chem. 1955, 20, 829.) and 19.3g (139.5 mmol) of potassium carbonate in 60ml of ethanol was heated at reflux temperature during 18 h. The solution cooled, was evaporated to remove solvent. The residue was treated with water and extracted with dichloromethane. The extracts were dried and evaporated to give 8.0g (75%) of product as a white powder. Mp: 219 ?C.

Reference： [1]Patent: EP1184383,2002,A1 .Location in patent: Page 11
[2]Patent: EP1340758,2003,A1

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Isomers

Technical Information

? Acyl Group Substitution ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Ester Cleavage ? 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 ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 26377-17-3 ]

Esters

[ 829-45-8 ]

Methyl 3-(4-Pyridyl)-3-oxopropanoate

Similarity: 0.97

[ 54401-85-3 ]

Ethyl 4-pyridylacetate

Similarity: 0.85

[ 29800-89-3 ]

Methyl 2-(pyridin-4-yl)acetate

Similarity: 0.81

[ 26510-52-1 ]

Ethyl 3-oxo-3-(pyridin-2-yl)propanoate

Similarity: 0.76

[ 39931-77-6 ]

Ethyl 2-(pyridin-3-yl)acetate

Similarity: 0.76

Ketones

[ 829-45-8 ]

Methyl 3-(4-Pyridyl)-3-oxopropanoate

Similarity: 0.97

[ 26510-52-1 ]

Ethyl 3-oxo-3-(pyridin-2-yl)propanoate

Similarity: 0.76

[ 73672-37-4 ]

Ethyl 2-oxo-2-(pyridin-3-yl)acetate

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[ 1620-55-9 ]

1-Phenyl-2-(pyridin-4-yl)ethanone

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[ 100866-13-5 ]

2-(Pyridin-4-yl)-1-(p-tolyl)ethanone

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Related Parent Nucleus of
[ 26377-17-3 ]

Pyridines

[ 829-45-8 ]

Methyl 3-(4-Pyridyl)-3-oxopropanoate

Similarity: 0.97

[ 54401-85-3 ]

Ethyl 4-pyridylacetate

Similarity: 0.85

[ 29800-89-3 ]

Methyl 2-(pyridin-4-yl)acetate

Similarity: 0.81

[ 26510-52-1 ]

Ethyl 3-oxo-3-(pyridin-2-yl)propanoate

Similarity: 0.76

[ 39931-77-6 ]

Ethyl 2-(pyridin-3-yl)acetate

Similarity: 0.76

Ghs Precautionary Statements

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P233	Keep container tightly closed.
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P270	Do not eat, drink or smoke when using this product.
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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.
P332	IF SKIN irritation occurs:
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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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:
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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
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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 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Physical hazards
Code	Phrase
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
H220	Extremely flammable gas
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H222	Extremely flammable aerosol
H223	Flammable aerosol
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H230	May react explosively even in the absence of air
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
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
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H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
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H310	Fatal in contact with skin
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H312	Harmful in contact with skin
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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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. 26377-17-3 ] {[proInfo.proName]}

Quality Control of [ 26377-17-3 ]

Related Doc. of [ 26377-17-3 ]

Product Details of [ 26377-17-3 ]

Calculated chemistry of [ 26377-17-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 26377-17-3 ]

Application In Synthesis of [ 26377-17-3 ]

[ 26377-17-3 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 26377-17-3 ]

Esters

Ketones

Related Parent Nucleus of [ 26377-17-3 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 26377-17-3 ]

Related Parent Nucleus of
[ 26377-17-3 ]