[ CAS No. 2739-97-1 ] {[proInfo.proName]}

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Structure of 2739-97-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2739-97-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2739-97-1 ]

SDS Specification

Alternatived Products of [ 2739-97-1 ]

Product Details of [ 2739-97-1 ]

CAS No. :	2739-97-1	MDL No. :	MFCD00006346
Formula :	C₇H₆N₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKVQBONVSSLJBB-UHFFFAOYSA-N
M.W :	118.14	Pubchem ID :	75959
Synonyms :

Calculated chemistry of [ 2739-97-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.76
TPSA :	36.68 ?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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	4.95 mg/ml ; 0.0419 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	13.4 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.406 mg/ml ; 0.00344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Safety of [ 2739-97-1 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P262-P264-P270-P271-P280-P280-P301+P310+P330-P302+P350+P310-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P361-P403+P233-P405-P501	UN#:	3276
Hazard Statements:	H301-H310-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2739-97-1 ]

* 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 [ 2739-97-1 ]
Downstream synthetic route of [ 2739-97-1 ]

[ 2739-97-1 ] Synthesis Path-Upstream 1~1

1
[ 2739-97-1 ]
[ 75-36-5 ]
[ 57115-24-9 ]

Yield	Reaction Conditions	Operation in experiment
29%	With sodium ethanolate In tetrahydrofuran at 10℃; for 16 h;	[507] To a solution of 2-(2-pyridyl)acetonitrile (2,00 g, 16,93 mmol, 1.83 mL, 1 ,00 eg) in THF (5 mL) was added EtONa (3.46 g, 50.79 mmol, 3.00 eg) and formyl chloride (2.18 g, 33.86 mmol, 2.00 eg). The reaction mixture was stirred at 10 °C for 16 h. TLC (ethyl acetate) indicated -40percent of SM remained and one major new spot formed. The reaction mixture was diluted with water (50 mL), and adjusted to pH=5 with sat. aq. KHSO4 solution. Then the resulting mixture was extracted with ethyl acetate (50 mL ^χ 3). The organic layers were combined, dried over anhydrous NazSC , filtered and concentrated under reduced pressure to give a residue, which was purified by column chromatography on silica gel (5- 50percent ethyl acetate/petroleum ether) to afford 3-oxo-2-(2-pyridyl)butanenitrile (780 mg, 4.87 mmol, 29percent yield) as a yellow solid. LC-MS (ESI): m/z 161.0 { .M 1 I s ^' .

Reference： [1] Patent: WO2017/210678, 2017, A1, . Location in patent: Paragraph 506; 507

[ 2739-97-1 ] Synthesis Path-Downstream 1~7

1
[ 2739-97-1 ]
[ 36321-73-0 ]
[ 144061-44-9 ]

Reference： [1]Heterocycles,1992,vol. 34,p. 1239 - 1249

2
[ 2739-97-1 ]
[ 1732-26-9 ]
5-(2-pyridylmethyl)-4-pyrenecarbonitrile [ No CAS ]

Reference： [1]Synthesis,1995,p. 827 - 830

3
[ 2739-97-1 ]
[ 35853-55-5 ]

Reference： [1]Tetrahedron,1991,vol. 47,p. 7609 - 7614
[2]Tetrahedron,1991,vol. 47,p. 7609 - 7614

4
[ 2739-97-1 ]
[ 34584-69-5 ]
[ 1204977-44-5 ]

Yield	Reaction Conditions	Operation in experiment
44%		3,6-Dichloro-4,5-dimethyl-pyridazine (1.00 g, 5.65 mmol) is added to a dry 250-ml round-bottom flask under N2 followed by THF (50 mL) and pyridin-2-yl-acetonitrile (800 mg, 7.68 mmol). The reaction is degassed for 30 min. NaHMDS (1.0 M, 14.13 mL, 14.13 mmol) is added and the reaction is stirred overnight. The reaction mixture is transferred to a beaker and air stirred vigorously for several hours. The reaction mixture is quenched with saturated sodium bicarbonate solution. The organics are extracted with dichloromethane. The combined organic layers are washed with brine and dried over Na2SO4, filtered and concentrated under reduced pressure. The crude material is purified via flash chromatography on silica gel (0-20percent methanol in CH2Cl2) to afford the title compound (616 mg, 44percent). 1H NMR (400 MHz, DMSO-d6) delta=8.68 (m, 1H), 8.26 (m, 1H), 8.16 (m, 1H), 7.76 (m, 1H), 2.45 (s, 3H), 2.21 (s, 3H).

Reference： [1]Patent: US2010/41663,2010,A1 .Location in patent: Page/Page column 29

5
[ 2739-97-1 ]
[ 114078-88-5 ]
C₁₀H₈BrN₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With DBN; In 1,4-dioxane; at 70℃; for 4.0h;Inert atmosphere; Sealed tube;	In a 10 mL dry sealed reaction tube, add <strong>[114078-88-5]5-bromo-1,2,3-triazine</strong> 1a (15.9 mg, 0.10 mmol), DBN (37.3 mg, 0.30 mmol) in sequenceAnd 2-acetonitrile pyridine 6b (23.6 mg, 0.20 mmol). After nitrogen substitution three times, the solvent 1,4-dioxane (1.0 mL) was added, and the sealed reaction tube was placed at 70 C. for 4 h. The reaction was monitored by TLC. After the reaction was completed, it was extracted with dichloromethane (3 * 10 mL). The organic phase was dried over anhydrous sodium sulfate and concentrated in vacuo to obtain the target product 27c. For the single crystal structure, see FIG. 1.

Reference： [1]Patent: CN111004284,2020,A .Location in patent: Paragraph 0075-0077

6
[ 2739-97-1 ]
[ 42059-80-3 ]
1-cyano-3-(2-hydroxy-5-nitrobenzoyl)quinolizin-5-ium perchlorate [ No CAS ]

Reference： [1]Green Chemistry,2020,vol. 22,p. 6943 - 6953

7
[ 2739-97-1 ]
[ 42059-80-3 ]
C₁₇H₉N₃O₄ [ No CAS ]

Reference： [1]Green Chemistry,2020,vol. 22,p. 6943 - 6953

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Isomers

Technical Information

? Blaise Reaction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Hydride Reductions ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Ritter Reaction ? Thorpe-Ziegler Reaction

Historical Records

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[ 2739-97-1 ]

Nitriles

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[ 2739-97-1 ]

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Prevention
Code	Phrase
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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
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
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P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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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.
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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:
P308	IF exposed or concerned:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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P320
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P321
P322
P330	Rinse mouth.
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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:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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.
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.
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Storage
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P401
P402	Store in a dry place.
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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.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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
H221	Flammable gas
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
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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
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
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
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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
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H400	Very toxic to aquatic life
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

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[ CAS No. 2739-97-1 ] {[proInfo.proName]}

Quality Control of [ 2739-97-1 ]

Related Doc. of [ 2739-97-1 ]

Product Details of [ 2739-97-1 ]

Calculated chemistry of [ 2739-97-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2739-97-1 ]

Application In Synthesis of [ 2739-97-1 ]

[ 2739-97-1 ] Synthesis Path-Upstream 1~1

[ 2739-97-1 ] Synthesis Path-Downstream 1~7

Technical Information

Related Functional Groups of [ 2739-97-1 ]

Nitriles

Related Parent Nucleus of [ 2739-97-1 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 2739-97-1 ]

Related Parent Nucleus of
[ 2739-97-1 ]