[ CAS No. 29872-58-0 ]

Name: 29872-58-0|2-Chloropyrimidine-4,6-dicarbonitrile|97%
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SKU: A632887
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3d Animation Molecule Structure of 29872-58-0

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Quality Control of [ 29872-58-0 ]

COA NMR CNMR HPLC LC-MS

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SDS

Alternatived Products of [ 29872-58-0 ]

Product Details of [ 29872-58-0 ]

CAS No. :	29872-58-0	MDL No. :	MFCD27948944
Formula :	C₆HClN₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	164.55 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 29872-58-0 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.47
TPSA :	73.36 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	-1.02
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.42 mg/ml ; 0.00863 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.641 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.609 mg/ml ; 0.0037 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Safety of [ 29872-58-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P304+P340-P305+P351+P338-P301+P312-P302+P352-P261	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 29872-58-0 ]

* 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 [ 29872-58-0 ]

[ 29872-58-0 ] Synthesis Path-Downstream 1~2

Yield	Reaction Conditions	Operation in experiment
	4,6-Dimethylpyrimidin (IIIb), NaNO2, POCl3;
	Pyrimidin XIId, POCl3;

2
[ 96042-30-7 ]
[ 86-74-8 ]
[ 29872-58-0 ]
2-(9H-carbazol-9-yl)pyrimidine-4,6-dicarbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
38.5%		EXPERIMENTAL EXPERIMENTAL Synthesis of 2-(9H-carbazol-9-yl)pyrimidine-4,6-dicarbonitrile: 9H-carbazole (100 mg, 0.598 mmol) was dissolved in 0.5 mL DMF under Argon. sodium hydride (28.7 mg, 0.718 mmol) in 0.35 mL DMF was added dropwise to the solution and the mixture was stirred for 60 min. 2-chloropyrimidine-4,6-dicarbonitrile (197 mg, 1.196 mmol) dissolved in 3 mL DMF was added dropwise to the solution. The resulting solution was diluted with EtOAc, washed with NaHCO3, dried over Na2SO4, filtered and concentrated. The crude reaction mixture was purified by column chromatography at 0 to 30% DCM in hexanes to afford 2-(9H-carbazol-9-yl)pyrimidine-4,6-dicarbonitrile (68 mg, 0.230 mmol, 38.5% yield) as yellow solid.

Reference： [1]Current Patent Assignee: UNIVERSAL DISPLAY CORP - US2022/271236, 2022, A1

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Historical Records

Related Functional Groups of
[ 29872-58-0 ]

Chlorides

[ 16858-56-3 ]

2-Chloro-6-methylpyrimidine-4-carbonitrile

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2-Chloro-6-methylpyrimidine-4-carbonitrile

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2-Chloropyrimidine-4-carbonitrile

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Related Parent Nucleus of
[ 29872-58-0 ]

Pyrimidines

[ 16858-56-3 ]

2-Chloro-6-methylpyrimidine-4-carbonitrile

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[ 75833-38-4 ]

2-Chloropyrimidine-4-carbonitrile

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2-Chloro-4,6-dimethylpyrimidine

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2,6-Dichloropyrimidine-4-carbonitrile

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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.
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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.
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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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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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Code	Phrase
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H401	Toxic to aquatic life
H402	Harmful to aquatic life
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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. 29872-58-0 ]

Quality Control of [ 29872-58-0 ]

Related Doc. of [ 29872-58-0 ]

Product Details of [ 29872-58-0 ]

Calculated chemistry of of [ 29872-58-0 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 29872-58-0 ]

Application In Synthesis of [ 29872-58-0 ]

[ 29872-58-0 ] Synthesis Path-Downstream 1~2

Related Functional Groups of [ 29872-58-0 ]

Chlorides

Nitriles

Related Parent Nucleus of [ 29872-58-0 ]

Pyrimidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 29872-58-0 ]

Related Parent Nucleus of
[ 29872-58-0 ]