[ CAS No. 5780-66-5 ] {[proInfo.proName]}

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2D 3D

Structure of 5780-66-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5780-66-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5780-66-5 ]

SDS Specification

Alternatived Products of [ 5780-66-5 ]

Product Details of [ 5780-66-5 ]

CAS No. :	5780-66-5	MDL No. :	MFCD02179278
Formula :	C₅H₄N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXBWJLDFSICTIH-UHFFFAOYSA-N
M.W :	108.10	Pubchem ID :	11274980
Synonyms :

Calculated chemistry of [ 5780-66-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.42
TPSA :	42.85 ?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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-1.48
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	19.9 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (Ali) :	-0.02
Solubility :	104.0 mg/ml ; 0.966 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	3.15 mg/ml ; 0.0292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Safety of [ 5780-66-5 ]

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 [ 5780-66-5 ]

* 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 [ 5780-66-5 ]

[ 5780-66-5 ] Synthesis Path-Downstream 1~2

1
[ 123-32-0 ]
[ 77666-94-5 ]
[ 50866-30-3 ]
[ 5780-66-5 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1986,vol. 22,p. 915 - 917
Khimiya Geterotsiklicheskikh Soedinenii,1986,p. 1124 - 1126
[2]Chemistry of Heterocyclic Compounds,1986,vol. 22,p. 915 - 917
Khimiya Geterotsiklicheskikh Soedinenii,1986,p. 1124 - 1126

2
[ 6705-33-5 ]
[ 5780-66-5 ]

Yield	Reaction Conditions	Operation in experiment
100 mg	With Dess-Martin periodane; In dichloromethane; at 20℃; for 1h;	To a stirred solution pyrazin-2-ylmethanol (500 mg, 4.545 mmol) in DCM (20 ml) was added Dess-martin periodinane (2.89 g, 6.818 mmol) and stirred for 1 hr at RT. Reaction mass was diluted with DCM (100 ml) washed with saturated sodium bicarbonate solution (50 ml X 2) twice. DCM part was separated, dried over sodium sulfate, evaporated to dryness to get 300 mg crude, which was purified by column chromatography using 100-200 silica and 20% EtOAc in hexane as eluent to afford pyrazine-2-carbaldehyde (100 mg) as brown liquid.

Reference： [1]Bulletin des Societes Chimiques Belges,1982,vol. 91,p. 153 - 162
[2]Molecules,2009,vol. 14,p. 4197 - 4212
[3]Patent: WO2014/141110,2014,A2 .Location in patent: Page/Page column 89; 90
[4]ChemBioChem,2019,vol. 20,p. 276 - 281

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? 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 ? Corey-Fuchs Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? 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 ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 5780-66-5 ]

Aldehydes

[ 50866-30-3 ]

5-Methylpyrazine-2-carbaldehyde

Similarity: 0.77

[ 116758-01-1 ]

6-Methylpyrazine-2-carbaldehyde

Similarity: 0.77

[ 32710-14-8 ]

3-Aminopyrazine-2-carbaldehyde

Similarity: 0.73

[ 121246-96-6 ]

3-Chloropyrazine-2-carbaldehyde

Similarity: 0.67

[ 1593-08-4 ]

Quinoxaline-2-carbaldehyde

Similarity: 0.63

Related Parent Nucleus of
[ 5780-66-5 ]

Pyrazines

[ 5910-89-4 ]

2,3-Dimethylpyrazine

Similarity: 0.77

[ 50866-30-3 ]

5-Methylpyrazine-2-carbaldehyde

Similarity: 0.77

[ 116758-01-1 ]

6-Methylpyrazine-2-carbaldehyde

Similarity: 0.77

[ 98-97-5 ]

Pyrazine-2-carboxylic acid

Similarity: 0.75

[ 13925-00-3 ]

2-Ethylpyrazine

Similarity: 0.75

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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.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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[ CAS No. 5780-66-5 ] {[proInfo.proName]}

Quality Control of [ 5780-66-5 ]

Related Doc. of [ 5780-66-5 ]

Product Details of [ 5780-66-5 ]

Calculated chemistry of [ 5780-66-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 5780-66-5 ]

Application In Synthesis of [ 5780-66-5 ]

[ 5780-66-5 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 5780-66-5 ]

Aldehydes

Related Parent Nucleus of [ 5780-66-5 ]

Pyrazines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 5780-66-5 ]

Related Parent Nucleus of
[ 5780-66-5 ]