[ CAS No. 20099-89-2 ] {[proInfo.proName]}

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Quality Control of [ 20099-89-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 20099-89-2 ]

SDS Specification

Alternatived Products of [ 20099-89-2 ]

Product Details of [ 20099-89-2 ]

CAS No. :	20099-89-2	MDL No. :	MFCD00052931
Formula :	C₉H₆BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	224.05	Pubchem ID :	-
Synonyms :		Chemical Name :	4-(2-Bromoacetyl)benzonitrile

Calculated chemistry of [ 20099-89-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
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 :	49.22
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.414 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.717 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0451 mg/ml ; 0.000201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Safety of [ 20099-89-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 20099-89-2 ]

* 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 [ 20099-89-2 ]

[ 20099-89-2 ] Synthesis Path-Downstream 1~7

1
(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanethioamide [ No CAS ]
[ 20099-89-2 ]
[ 241479-67-4 ]

Yield	Reaction Conditions	Operation in experiment
86%	With sodium hydrogencarbonate; In ethanol;	h) Preparation of 4-{2-[(1R,2R)-2-(2,5-Difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-thiazol-4-yl}-benzonitrile A mixture of (2R,3R)-3-(2,5-Difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-ylthiobutyramide (26.7 g, 85.4 mmol) and a-bromo-4'-cyano-acetophenone (24.0 g, 0.107 mol) in EtOH (500 ml) was refluxed for 1 hr. The reaction mixture was cooled down to r.t. And the solvent was removed under reduced pressure down to 150 ml. The residue was poured into in to cold (0° C.) saturated NaHCO3 aq. (400 ml). The resulting mixture was extracted with EtOAc (300 ml+150 ml*2). The combined organic layer was washed with brine (200 ml), dried over Na2SO4 and concentrated in vacuo. The residue was chromatographed on silica gel (Wako-gel C-300, Hexane:EtOAc=1:2) to give 4-{2-[(1R,2R)-2-(2,5-Difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-thiazol-4-yl }-benzonitrile (32.0 g, 86percent). Physical form: colorless heavy syrup; ESI-MS: m/z 437 (M)+; 1H-NMR(CDCl3): 1.25(3H,d,J=7.3 Hz),4.12(1 H,q,J=7.3 Hz),4.26,4.96 (2H,Abq,J=14.5 Hz), 5.75(1H,s),6.89~7.07(2H,m),7.23~7.29(1 H,m),7.65 (1H,s),7.71(1H,s),7.75, 8.02(4H,Abq,J=8.6 Hz),7.85(1H,s).
77.4%	In ethanol; at 78℃; for 3h;	The white solid obtained above (3.85 g, 12.75 mmol) was dissolved in absolute ethanol (60 ml), then add alpha-bromo-4-cyanoacetophenone (3.14g, 14.02mmol) to 78°C,The reaction was refluxed for 3 h. After cooling to room temperature, the reaction solution was concentrated and extracted with ethyl acetate.The ethyl acetate phase is washed with saturated sodium bicarbonate solution, the organic phase is dried and concentrated.Ice methyl tert-butyl ether washing, drying white solidIsoconazole4.31g(yield: 77.4percent, e.e. >99percent, d.e. >99percent).
	In ethanol; at 70℃;	In a round bottomed flask charged ethanol (250 ml), thioamide compound (25.0 gm) and 4-cyano phenacyl bromide (18.4 gm) under stirring. The reaction mixture were heated to 70 °C. After completion of reaction the solvent was removed under vacnum distillation and water (250 ml) and Ethyl acetate (350 ml) were added to reaction mass. The reaction mixture was stirred and its pH was adjusted between 7 to 7.5 by 10 percent solution of sodium bicarbonate. The layer aqneous layer was discarded and organic layer was washed with saturated sodium chloride solution (100 ml) and concentrated under vacuum to get residue. The residue was suspended in methyl tert-butyl ether (250 ml) and the reaction mixtnre was heated to at 40°C to make crystals uniform and finally reaction mass is cooled to room temperature filtered and washed with the methyl tert-butyl ether. The product was isolated dried to get pale yellowish solid product.Yield: 26.5 gmHPLC purity: 92.7percent

Reference： [1]Patent: US6300353,2001,B1
[2]Patent: CN106317044,2017,A .Location in patent: Paragraph 0080; 0081
[3]Patent: WO2016/55918,2016,A1 .Location in patent: Page/Page column 15

2
[ 20099-89-2 ]
[ 57508-48-2 ]
[ 497841-33-5 ]

Yield	Reaction Conditions	Operation in experiment
48%		General procedure: The following is representative: <strong>[57508-48-2]ethyl 3-amino-3-iminopropanoate hydrochloride</strong> (3) (8.3 g, 50.0 mmol) and NaOEt (5.1 g, 75.0 mmol) were dissolved in abs. EtOH at 0 C and stirred for 20 min under argon. The mixture was heated to 60 C, and 2-bromo-1-phenylethanone (4b) (5.0 g, 25.0 mmol) was added portion wise over 5 min. After 1.5 h the mixture was cooled to 20 C and the solvent was evaporated under reduced pressure. The residue was diluted with distilled water (20 mL) and extracted with EtOAc (3 × 80 mL). The organic layer was washed with water (3 × 20 mL) and brine (3 × 20 mL). The combined water fractions were back extracted with EtOAc (2 × 20 mL). The organic phases were dried over MgSO4, and the solvent was evaporated under reduced pressure. Purification was by silica-gel column chromatography (EtOAc/n-pentane, 7/3).
	With sodium ethanolate; In ethanol;	Step 40.1: 2-Amino-5-(4-cyano-phenyl)-1H-pyrrole-3-carboxylic acid ethyl ester A mixture of 42.53 g (0.255 mol) carbamimidoyl-acetic acid ethyl ester hydrochloride in 70 ml absolute ethanol is treated at 0 to 5 C. with 95.3 ml of a 21% sodium ethoxide solution in ethanol (0.255 mol) and stirred 5 min at 0 to 5 C. 4-Bromoacetyl-benzonitrile (28.6 g, 0.128 mol) is then added in portions over 20 min at 0 to 5 C. Stirring is continued at this temperature for 5 min then the ice bath is removed and the yellow suspension is stirred over night at RT. The solid is filtered off, washed with ethanol and ether and re-suspended in 450 ml actonitrile. The mixture is heated for 5 min under reflux, filtered while still hot and then cooled in an ice bath. The title compoundcompound is collected by succion and dried. Flash chromatography (dichloromethane/ethyl acetate mixture) of the mother liquors gives an additional crop of the title compound as a yellow solid; m.p. 228-229 C.; MS-ES+: (M+H)+=254.

Reference： [1]European Journal of Medicinal Chemistry,2011,vol. 46,p. 6002 - 6014
[2]Patent: US2004/248911,2004,A1

3
[ 20099-89-2 ]
[ 10323-39-4 ]
[ 1219831-62-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; In ethyl acetate; acetone; at 120℃; for 3h;Irradiation;	Example 3 N-{4-[7-tert-Butyl-5-(2-oxo-1,2-dihydro-pyridin-3-yl)-benzofuran-3-yl]-benzyl}1-methanesulfonamide (I-37) step 2-A tube was charged B-1b (1.90 g, R2=tert-Bu), 2-bromo-4'-cyano-acetophenone (1.31 g), Na2CO3 (1.40 g) and acetone (15 mL), sealed and irradiated in a microwave synthesizer at 120 C. for 3 h. The reaction was cooled to RT then the solid was filtered. The filtrate was concentrated and the residue partitioned between EtOAc and water. The organic layer was separated, washed with brine, dried (MgSO4), filtered and concentrated. The crude residue was purified by SiO2 chromatography eluding with an EtOAc/hexane gradient (5 to 10% EtOAc) to afford 1.21 g of B-3 (Ar=3-cyanophenyl, R2=tert-Bu) as a white solid.

Reference： [1]Patent: US2010/81658,2010,A1 .Location in patent: Page/Page column 30

4
[ 20099-89-2 ]
[ 57508-48-2 ]
[ 497841-33-5 ]
[ 36776-32-6 ]
[ 1379462-83-5 ]
[ 1418273-14-9 ]

Reference： [1]Bioorganic Chemistry,2012,vol. 44,p. 35 - 41,7

5
[ 20099-89-2 ]
C₁₃H₁₉FN₄OS [ No CAS ]
[ 241479-67-4 ]

Yield	Reaction Conditions	Operation in experiment
70%	In ethanol; at 60℃; for 2h;	(D) is added in three-necked reaction bottle for product 1mol 3rd, the 1.05mol2-bromo-4-cyano-acetophenone and [...] 0.3L95percent of ethanol (i.e. 95 ethanol), the 60 °C stirring for 2 hours, TLC detection after the reaction is complete by adding volume ratio of the 1 [...] 1 of water and 95 mixed solvent of ethanol, heated to 55 °C, add triethylamine adjusted to pH 4, cooling to 50 °C stirring 0.5 hours, then 2 hours to about room temperature, stirring at room temperature for 10 hours, the cake uses volume ratio of the filter is characterized the 1 [...] 1 of water and 95 mixed solvent of ethanol washing, can be placed in an oven and dried, the yield is 70percent.

Reference： [1]Patent: CN105777740,2016,A .Location in patent: Paragraph 0019; 0026

6
[ 20099-89-2 ]
[ 1366060-25-4 ]
[ 57-13-6 ]
[ 173282-69-4 ]
[ 1426389-59-4 ]

Yield	Reaction Conditions	Operation in experiment
33%		General procedure: Reaction mixtures of ketal-protected thioamide 3 (50 mg,0.246 mmol, 1 equiv) and a-bromoketones 4 (0.246 mmol) wereprepared in 0.6 mL of DMF and heated to 150 C for 5 min in sealedvials. After cooling, aldehydes 5 (0.295 mmol, 1.2 equiv) and ureas6 (0.295 mmol, 1.2 equiv) were added and the reaction mixturesheated to 200 C for an additional 10 min. Once cooled, the crudereaction mixtures were purified using reverse-phase preparativeHPLC, lyophilized, and tested for anti-HIV activity. When measuringthe efficiency of the process, the crude reaction mixtures wereadsorbed onto silica gel, loaded onto a pre-packed silica gel column(12 g), and chromatographed using either hexanes:EtOAc or CH2-Cl2:MeOH.

Reference： [1]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 6248 - 6265

7
[ 54221-96-4 ]
[ 20099-89-2 ]
[ 1366060-25-4 ]
[ 57-13-6 ]
[ 1426389-07-2 ]

Yield	Reaction Conditions	Operation in experiment
37%		General procedure: Reaction mixtures of ketal-protected thioamide 3 (50 mg,0.246 mmol, 1 equiv) and a-bromoketones 4 (0.246 mmol) wereprepared in 0.6 mL of DMF and heated to 150 C for 5 min in sealedvials. After cooling, aldehydes 5 (0.295 mmol, 1.2 equiv) and ureas6 (0.295 mmol, 1.2 equiv) were added and the reaction mixturesheated to 200 C for an additional 10 min. Once cooled, the crudereaction mixtures were purified using reverse-phase preparativeHPLC, lyophilized, and tested for anti-HIV activity. When measuringthe efficiency of the process, the crude reaction mixtures wereadsorbed onto silica gel, loaded onto a pre-packed silica gel column(12 g), and chromatographed using either hexanes:EtOAc or CH2-Cl2:MeOH.

Reference： [1]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 6248 - 6265

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Technical Information

• Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blaise Reaction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Catalytic Hydrogenation • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • 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 Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reformatsky Reaction • Ritter Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Thorpe-Ziegler Reaction • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

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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
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
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
H251	Self-heating; may catch fire
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
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
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
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
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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. 20099-89-2 ] {[proInfo.proName]}

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[ 20099-89-2 ] Synthesis Path-Downstream 1~7

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Aryls

Bromides

Ketones

Nitriles

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[ 20099-89-2 ]