[ CAS No. 78109-26-9 ]

Name: 78109-26-9|1-(Imidazo[1,2-a]pyrazin-3-yl)ethanone|95%
Brand: Ambeed
SKU: A347840
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3d Animation Molecule Structure of 78109-26-9

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Quality Control of [ 78109-26-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 78109-26-9 ]

SDS Specification

Alternatived Products of [ 78109-26-9 ]

Product Details of [ 78109-26-9 ]

CAS No. :	78109-26-9	MDL No. :	MFCD18829616
Formula :	C₈H₇N₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBDVLCJBSKMBHQ-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	5252045
Synonyms :

Calculated chemistry of [ 78109-26-9 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.18
TPSA :	47.26 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-0.76
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.7 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	8.45 mg/ml ; 0.0524 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.48 mg/ml ; 0.00916 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Safety of [ 78109-26-9 ]

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

Application In Synthesis of [ 78109-26-9 ]

* 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 [ 78109-26-9 ]
Downstream synthetic route of [ 78109-26-9 ]

[ 78109-26-9 ] Synthesis Path-Upstream 1~2

1
[ 5049-61-6 ]
[ 87005-15-0 ]
[ 78109-26-9 ]

Reference： [1] Patent: US2003/203897, 2003, A1,

2
[ 78109-24-7 ]
[ 78109-26-9 ]

Reference： [1] Journal of Organic Chemistry, 1981, vol. 46, # 18, p. 3735 - 3736

[ 78109-26-9 ] Synthesis Path-Downstream 1~6

1
[ 78109-24-7 ]
[ 78109-26-9 ]

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 3735 - 3736

2
[ 5049-61-6 ]
[ 87005-15-0 ]
[ 78109-26-9 ]

Yield	Reaction Conditions	Operation in experiment
55%	In ethanol;	EXAMPLE A1 2-Bromo-acetoacetaldehyde (0.1 mol) was added portionwise to pyrazinamine (0.1 mol) in ethanol (200 ml) while stirring. The reaction mixture was stirred and refluxed for one hour, then allowed to cool to room temperature. The precipitate was filtered off and dried. Yield: 13.5 g of 1-(imidazo[1,2-a]pyrazin-3-yl)ethanone (55%) (interm. 1).

Reference： [1]Patent: US2003/203897,2003,A1

3
[ 78109-26-9 ]
[ 780745-28-0 ]

Yield	Reaction Conditions	Operation in experiment
		Step a: 1-Imidazo[1,2-a]pyrazin-3-yl-ethanone (CAS 78109-26-9) is obtained from Hangzhou Chempro Tech Co., Inc., or is prepared by the method described in WO 2002/066481. 2-Bromo-<strong>[78109-26-9]1-imidazo[1,2-a]pyrazin-3-yl-ethanone</strong> is synthesized using <strong>[78109-26-9]1-imidazo[1,2-a]pyrazin-3-yl-ethanone</strong> in place of 1-imidazo[1,2-a]pyridin-3-yl-ethanone according to the procedure of example 71, step a.

Reference： [1]Patent: US2012/302573,2012,A1

4
[ 78109-26-9 ]
[ 4637-24-5 ]
[ 453548-56-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 179 - 182

5
[ 78109-26-9 ]
[ 1417564-74-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 179 - 182

6
[ 78109-26-9 ]
[ 1417564-67-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 179 - 182

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P342	If experiencing respiratory symptoms:
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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.
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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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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
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H221	Flammable gas
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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
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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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Health hazards
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
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H336	May cause drowsiness or dizziness
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H370	Causes damage to organs
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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

[ CAS No. 78109-26-9 ]

Quality Control of [ 78109-26-9 ]

Related Doc. of [ 78109-26-9 ]

Product Details of [ 78109-26-9 ]

Calculated chemistry of [ 78109-26-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 78109-26-9 ]

Application In Synthesis of [ 78109-26-9 ]

[ 78109-26-9 ] Synthesis Path-Upstream 1~2

[ 78109-26-9 ] Synthesis Path-Downstream 1~6

Related Functional Groups of [ 78109-26-9 ]

Ketones

Related Parent Nucleus of [ 78109-26-9 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 78109-26-9 ]

Related Parent Nucleus of
[ 78109-26-9 ]