[ CAS No. 614-16-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 614-16-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 614-16-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 614-16-4 ]

SDS Specification

Alternatived Products of [ 614-16-4 ]

Product Details of [ 614-16-4 ]

CAS No. :	614-16-4	MDL No. :	MFCD00001942
Formula :	C₉H₇NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJRCIQAMTAINCB-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	64799
Synonyms :

Calculated chemistry of [ 614-16-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.19
TPSA :	40.86 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	3.46 mg/ml ; 0.0238 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	5.57 mg/ml ; 0.0384 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.223 mg/ml ; 0.00153 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 614-16-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 614-16-4 ]

* 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 [ 614-16-4 ]

[ 614-16-4 ] Synthesis Path-Downstream 1~22

1
3-oxo-3-phenyl-propionaldehyde-(<i>O</i>-acetyl oxime ) [ No CAS ]
[ 1006-67-3 ]
[ 614-16-4 ]

Reference： [1]Chemische Berichte,1934,vol. 67,p. 1062,1073

2
[ 53009-60-2 ]
[ 108-24-7 ]
[ 1006-67-3 ]
[ 614-16-4 ]

Reference： [1]Chemische Berichte,1934,vol. 67,p. 1062,1073

3
[ 84405-51-6 ]
[ 536-74-3 ]
[ 1006-67-3 ]
[ 614-16-4 ]
[ 62269-21-0 ]

Reference： [1]Heterocycles,1983,vol. 20,p. 511 - 518

4
[ 536-74-3 ]
3-exo-cyano-2-exo<(trimethylsilyl)oxy>bicyclo<2.2.1>heptane [ No CAS ]
[ 1006-67-3 ]
[ 614-16-4 ]
[ 62269-21-0 ]

Reference： [1]Heterocycles,1983,vol. 20,p. 511 - 518

5
[ 614-16-4 ]
[ 7310-97-6 ]
(E)-2-Benzoyl-3-[4-((E)-2-cyano-3-oxo-3-phenyl-propenyl)-2,5-dimethoxy-phenyl]-acrylonitrile [ No CAS ]

Reference： [1]Journal of Chemical Research, Miniprint,1981,p. 3701 - 3721

6
[ 24686-78-0 ]
[ 614-16-4 ]
[ 52824-62-1 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 3629 - 3635

7
[ 1006-67-3 ]
diluted alkaline solution [ No CAS ]
[ 614-16-4 ]

Reference： [1]Chemische Berichte,1891,vol. 24,p. 132

8
[ 60-29-7 ]
[ 874483-75-7 ]
[ 53009-60-2 ]
[ 1006-67-3 ]
[ 614-16-4 ]

Reference： [1]Chemische Berichte,1934,vol. 67,p. 1062,1073

9
[ 30748-47-1 ]
[ 614-16-4 ]
2-amino-4-methyl-5-(3-cyano-2-phenylthiophene-4-yl)thiazole [ No CAS ]

Reference： [1]Phosphorus, Sulfur and Silicon and the Related Elements,2002,vol. 177,p. 1175 - 1182

10
[ 54030-56-7 ]
[ 104-88-1 ]
[ 614-16-4 ]
5-(4-chlorophenyl)-6-cyano-2-methylsulfanyl-3-methyl-7-phenyl-5,8-dihydropyrido[2,3-d]pyrimidin-4(3H)-one [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2006,vol. 43,p. 299 - 306

11
[ 54030-56-7 ]
[ 614-16-4 ]
[ 100-52-7 ]
6-cyano-3-methyl-2-methylsulfanyl-5,7-diphenyl-5,8-dihydropyrido[2,3-d]pyrimidin-4(3H)-one [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2006,vol. 43,p. 299 - 306

12
[ 54030-56-7 ]
[ 614-16-4 ]
[ 123-11-5 ]
6-cyano-5-(4-methoxyphenyl)-3-methyl-2-methylsulfanyl-7-phenyl-5,8-dihydropyrido[2,3-d]pyrimidin-4(3H)-one [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2006,vol. 43,p. 299 - 306

13
[ 614-16-4 ]
[ 33906-30-8 ]
[ 725246-86-6 ]

Yield	Reaction Conditions	Operation in experiment
69%	With acetic acid; at 150℃; for 0.0833333h;Microwave irradiation;	EXAMPLE 1:; 2-phenylpyrazolori,5-alphalquinazolin-5(4//)-one; A solution (0.66 M) of <strong>[33906-30-8]2-hydrazinobenzoic acid hydrochloride</strong> (from Aldrich) in AcOH was treated with benzoylnitrile (1 eq.). The reaction mixture was heated at 1500C under microwave irradiation for 5 min. The resulting precipitate was filtered, washed with Et2O and dried to afford(69%) the title compound as a solid.1U NMR (400 MHz, DMSO-de, 300K) delta 6.38 (s, IH), 7.40 (t, J 7.6 Hz, IH), 7.48 (t, J 7.6 Hz,2H), 7.51 (t, J7.6 Hz, IH), 7.91 (t, J7.6 Hz, IH), 7.97 (d, J7.6 Hz, 2H), 8.17-8.14 (m, 2H),12.31 (s, IH). MS (ES+) Ci6HnN3O requires: 261, found: 262 (M+H)+.

Reference： [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 7458 - 7462
[2]Patent: WO2007/144669,2007,A1 .Location in patent: Page/Page column 43
[3]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 4196 - 4200

14
[ 34595-26-1 ]
[ 614-16-4 ]
(+/-)-(4aR,5R)-5-benzoyl-2,3,4,4a,5,6-hexahydro-1H-pyrido[1,2-a]quinoline-5-carbonitrile [ No CAS ]
(+/-)-(4aR,5S)-5-benzoyl-2,3,4,4a,5,6-hexahydro-1H-pyrido[1,2-a]quinoline-5-carbonitrile [ No CAS ]

Reference： [1]Heterocycles,2008,vol. 75,p. 799 - 838

15
[ 21543-49-7 ]
[ 614-16-4 ]
1-((6-chloropyridin-3-yl)methyl)-5-phenyl-1H-1,2,3-triazole-4-carbonitrile [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2012,p. 5446 - 5449

16
[ 34595-26-1 ]
[ 614-16-4 ]
5-benzoyl-2,3,4,4a,5,6-hexahydro-1H-pyrido[1,2-a]quinoline-5-carbonitrile [ No CAS ]

Reference： [1]Russian Chemical Bulletin,2014,vol. 63,p. 1580 - 1583
Izv. Akad. Nauk, Ser. Khim.,2014,vol. 63,p. 1580 - 1583,4

17
[ 406-87-1 ]
[ 1203705-55-8 ]
[ 614-16-4 ]
C₁₆H₁₂BrF₃N₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In N,N-dimethyl-formamide; at 90.0℃; for 16.0h;	General procedure: 1H-Pyrazol-5-amine 1 (1 equiv.), 3-oxopropanenitrile 2 (1 equiv.), benzaldehyde 3 (1 equiv.), and Et3N (2 equiv.) were stirred in DMF (1 M) at 90 C for 16 h. The volatiles were removed under reduced pressure (or positive N2 (g) pressure). Sodium nitrite (3 equiv.) and acetic acid (134 equiv.) were added to the crude material, and the reaction mixture was stirred for 10 min. The volatiles were removed under reduced pressure (or positive N2 (g) pressure), and the crude reaction mixture was subjected to silica gel column chromatography with ethyl acetate in hexanes.

Reference： [1]Synthesis,2016,vol. 48,p. 2201 - 2204

18
[ 3240-35-5 ]
[ 614-16-4 ]
4-(2-cyano-3-oxo-3-phenylpropyl)benzenesulfonamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 9184 - 9204

19
[ 60456-77-1 ]
[ 6967-12-0 ]
[ 614-16-4 ]
9-(4-(furan-2-yl)phenyl)-7-phenyl-6,9-dihydro-1H-pyrazolo[3,4-f]quinoline-8-carbonitrile [ No CAS ]

Reference： [1]Heterocyclic Communications,2018,vol. 24,p. 279 - 283

20
[ 1517-00-6 ]
[ 1006-67-3 ]
[ 18886-64-1 ]
[ 614-16-4 ]

Reference： [1]Journal of the American Chemical Society,2020,vol. 142,p. 18565 - 18575

21
[ 66-39-7 ]
[ 614-16-4 ]
[ 126-81-8 ]
2-amino-3-benzoyl-7,7-dimethyl-4-(4-(phenylsulfonyl)phenyl)-4,6,7,8-tetrahydroquinolin-5(1H)-one [ No CAS ]

Reference： [1]Journal of Enzyme Inhibition and Medicinal Chemistry,2021,vol. 36,p. 1454 - 1471

22
[ 943835-77-6 ]
[ 614-16-4 ]
(E)-2-benzoyl-3-(5-fluoro-2-(phenylethynyl)phenyl)acrylonitrile [ No CAS ]

Reference： [1]Green Chemistry,2021,vol. 23,p. 4144 - 4149

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Isomers

Technical Information

• Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Blaise Reaction • Bucherer-Bergs Reaction • Catalytic Hydrogenation • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • 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 of Benzene and Substituted Benzenes • Reformatsky Reaction • Ritter Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Tebbe Olefination • Thorpe-Ziegler Reaction • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

Historical Records

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[ 614-16-4 ]

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Ghs Precautionary Statements

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P103	Read label before use
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Code	Phrase
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P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
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.
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P240	Ground/bond container and receiving equipment.
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P243	Take precautionary measures against static discharge.
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P262	Do not get in eyes, on skin, or on clothing.
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P270	Do not eat, drink or smoke when using this product.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
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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:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
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:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
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.
P381	Eliminate all ignition sources if safe to do so.
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.
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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P413
P420	Store away from other materials.
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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.
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.
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H240	Heating may cause an explosion
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H242	Heating may cause a fire
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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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H271	May cause fire or explosion; strong oxidizer
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
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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
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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
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H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H341	Suspected of causing genetic defects
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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

[ CAS No. 614-16-4 ] {[proInfo.proName]}

Quality Control of [ 614-16-4 ]

Related Doc. of [ 614-16-4 ]

Product Details of [ 614-16-4 ]

Calculated chemistry of [ 614-16-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 614-16-4 ]

Application In Synthesis of [ 614-16-4 ]

[ 614-16-4 ] Synthesis Path-Downstream 1~22

Technical Information

Related Functional Groups of [ 614-16-4 ]

Aryls

Ketones

Nitriles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 614-16-4 ]