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CAS No. : | 4640-68-0 | MDL No. : | MFCD00067919 |
Formula : | C9H5Cl2NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HUEULXLHYYYTTP-UHFFFAOYSA-N |
M.W : | 214.05 | Pubchem ID : | 2758063 |
Synonyms : |
|
Num. heavy atoms : | 13 |
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 : | 51.21 |
TPSA : | 40.86 Ų |
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) : | -5.5 cm/s |
Log Po/w (iLOGP) : | 1.66 |
Log Po/w (XLOGP3) : | 2.96 |
Log Po/w (WLOGP) : | 3.09 |
Log Po/w (MLOGP) : | 2.21 |
Log Po/w (SILICOS-IT) : | 3.3 |
Consensus Log Po/w : | 2.64 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.24 |
Solubility : | 0.123 mg/ml ; 0.000574 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.48 |
Solubility : | 0.0707 mg/ml ; 0.00033 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.08 |
Solubility : | 0.018 mg/ml ; 0.0000839 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.4 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | Step 2: 2-(3,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)acrylonitriIe; [00179] To a solution of <strong>[4640-68-0]3-(3,4-dichlorophenyl)-3-oxopropanenitrile</strong> (3.3 g, 15.4 mmol) and carbon disulfide (0.927 mL, 15.4 mmol) in DMSO (50 mL) under an atmosphere of argon at 15 0C was added sodium hydride (0.856 g, 033.9 mmol) with vigorous stirring. The reaction mixture was stirred at this temperature for 10 min and was allowed to warm to rt. To the reaction mixture was added methyl iodide (1.92 mL, 30.8 mmol) and the mixture was stirred at rt for 30 min. The reaction mixture was diluted with water and extracted wit EtOAc. The organic solutions were combined, washed with brine, dried over MgSO4, filtered and concentrated. The crude product was purified by column chromatography to give 2- (3,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)acrylonitrile (2.9 g, 59 %). LCMS: (FA) ES- 318.1. 1H NMR (400 MHz, CDCl3) delta: 7.95 (d, IH), 7.73 (dd, IH), 7.56 (d, IH), 2.82 (s, 3H) and 2.55 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With morpholine; sulfur; In ethanol; at 40℃; for 48h; | To a stirred solution of 0.30 g (1.40 mmol) <strong>[4640-68-0]3-(3,4-dichloro-phenyl)-3-oxo-propionitrile</strong> in 10 ml ethanol was added 0.14 ml (1.40 mmol) cydohexanone, 43 mg (1.40 mmol) sulfur, and 0.12 ml (1.40 mmol) morpholine. The mixture was heated at 40 0C for 48 h and then poured onto water and extracted three times with ethyl acetate. The combined organic phases were dried over sodium sulfate and concentrated in vacuo. Trituration in ether afforded 0.478 g (78%) (2-amino-4,5)6,7-tetrahydro-benzo[b]thiophen-3-yl)-(3,4- dichloro-phenyl)-methanone as an orange solid. ES-MS m/e (%): 326 (M+H+, 100). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(a) Ethyl 3-amino-5-(3,4-dichlorophenyl)pyrrole-2-carboxylate. The title compound (2.43 g, 31%) was prepared according to the method described in Example 195(a) by employing <strong>[4640-68-0]3,4-dichlorobenzoyl acetonitrile</strong> (5.57 g, 26.0 mmol) and was recrystallized from toluene. Mp: 184.0-185.0 C. 1H NMR (DMSO-d6; 500 MHz) d 1.30 (t, 3H, J=7.0), 4.24 (q, 2H, J=7.0), 5.12 (br s, 2H), 6.11 (s, 1H), 7.60 (d, 1H, J=8.5), 7.72 (d, 1H, J=8.5), 8.14 (s, 1H), 10.95 (br s, 1H); MS m/z: 299 (M+1); IR (Nujol, cm-1): 3440, 3337, 1638; Anal. Calcd for C13H12Cl2N2O2: C, 52.19; H, 4.04; N, 9.36; Cl, 23.70. Found: C, 52.20; H, 4.12; N, 9.23; Cl, 23.53. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Using, according to process C, for example 3,4-dichloro-benzoyl-acetonitrile, methyl orthoacetate and isopropylamine as starting materials, the course of the reaction can be represented by the following reaction scheme: |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With morpholine; sulfur; In ethanol; at 40℃; for 48h; | To a stirred solution of 0.30 g (1.40 mmol) <strong>[4640-68-0]3-(3,4-dichloro-phenyl)-3-oxo-propionitrile</strong> in 10 ml ethanol was added 0.12 ml (1.40 mmol) cyclopentanone, 43 mg (1.40 mmol) sulfur, and 0.12 ml (1.40 mmol) morpholine. The mixture was heated at 400C for 48 h and then poured onto water and extracted three times with ethyl acetate. The combined organic phases were dried over sodium sulfate and concentrated in vacuo. Trituration in ether afforded 0.449 g (89%) (2-amino-5,6-dihydro-4H-cydopenta[b]thiophen-3-yl)- (3,4-dichloro-phenyl)-methanone as a brown solid. ES-MS m/e: 312 (%) (M+ H+, 100). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26% | With morpholine; sulfur; In ethanol; at 40℃; for 72h; | To a stirred solution of 0.30 g (1.40 mmol) <strong>[4640-68-0]3-(3,4-dichloro-phenyl)-3-oxo-propionitrile</strong> in 10 ml ethanol was added 0.15 ml (1.40 mmol) cycloheptanone, 43 mg (1.40 mmol) sulfur, and 0.12 ml (1.40 mmol) morpholine. The mixture Was heated at 40 0C for 72 h and then poured onto water and extracted three times with ethyl acetate. The combined organic phases were dried over sodium sulfate and concentrated in vacuo. Trituration in ether afforded 0.12 g (26%) (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3- yl)-(3,4-dichloro-phenyl)-methanone as a yellow oil. ES-MS m/e (%): 340 (M+H+, 100). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
8% | In pyridine; | 5.3 Preparation of 7-amino-5-(3,4-dichloro-phenyl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid 3-(3,4-Dichloro-phenyl)-3-oxo-propionitrile (1.00 g, 4.67 mmol) and <strong>[124004-31-5]5-amino-1H-pyrazole-3-carboxylic acid</strong> (0.593 g, 4.67 mmol) in pyridine (50 mL) was heated at reflux for 3 days. The reaction was concentrated under reduced pressure and the crude product was purified by column chromatography on silica gel to give 7-amino-5-(3,4-dichloro-phenyl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (0.125 g, 8%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrazine hydrate; In ethanol; | Preparation of 3-amino-5-(3,4-dichlorophenyl)pyrazole 3,4-Dichlorobenzoylacetonitrile (3.0 g) was dissolved in ethanol (15 ml) to which was subsequently added hydrazine monohydrate (0.67 ml) while cooling with ice. The mixture was heatedunder reflux for 5 hours and allowed to cool. Then, the solvent was distilled away under a reduced pressure. The resulting residue was recrystallized from ethyl acetate-hexane to obtain the title compound (1.72 g) as colorless crystals (melting point: 169-170 C.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | Example 7: Synthesis of 4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2- carboxamide (84) ;<n="56"/>[00176] Step 1: 3-(3,4-dichlorophenyl)-3-oxopropanenitriIe[00177] ; To a solution of cyanoacetic acid (4.07 g, 47.8 mmol) in THF (240 mL) cooled to -78 0C under an atmosphere of argon was added 1.6 M n-butyllithium in hexane (59.8 mL). The reaction mixture was stirred for 10 min at -78 0C and was then allowed to warm to 0 0C. The reaction mixture was recooled to -78 0C. To the mixture was added dropwise 3,4-dichlorobenzoyl chloride (5.01 g, 23.9 mmol) in THF (30 mL). The reaction mixture was allowed to warm to rt. The reaction mixture was diluted with IN HCl and extracted wit EtOAc. The organic solutions were combined, washed with sat NaHCO3, brine, dried over MgSO4, filtered and concentrated. The crude product was purified by column chromatography to give 3-(3,4-dichlorophenyl)-3-oxopropanenitrile (3.9 g, 76 %). LCMS: (FA) ES- 212.0. 1H NMR (400 MHz, CDCl3) delta: 8.01 (d, IH), 7.75 (dd, IH), 7.63 (d, IH) and 4.05 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With acetic acid; 3-amino propanoic acid; In benzene; for 34h;Inert atmosphere; Dean-Stark; Reflux; | General procedure: A mixture of 4,4-dimethylpentan-2-one (2.8mL, 20mmol) and the appropriate aroylacetonitrile (20mmol), acetic acid (2.6mL, 43.3mmol), beta-alanine (180mg, 2mmol) and benzene (70mL) was heated to reflux in a Dean-Stark system. After 10h, a second addition of acetic acid (2.6mL) and beta-alanine (180mg, 2mmol) was made. After 24h, the reaction mixture was cooled to room temperature, diluted with ethyl acetate (50mL), washed with water (30mL), brine (30mL), dried (Na2SO4), and finally concentrated in vacuo. The crude residue, constituting a mixture of E- and Z-isomers, was purified by column chromatography on silica gel to furnish the derivatives 4a-g. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With caesium carbonate; In dimethyl sulfoxide; at 80℃; for 4h; | General procedure: A mixture of 1,2-bis(bromomethyl)benzene (1.0 mmol), alpha-cyanoacetophenone (1.0 mmol) and Cs2CO3 (3.0 mmol) in DMSO (5 mL) was stirred at 80 C for 4 h till almost full conversion of the substrates by TLC analysis. The resulting mixture was dropped into 100 mL 1 M HCl (aq) and extracted with EtOAc three times (3×50 mL). The organic extract was dried with Na2SO4, filtered and concentrated. The crude product was purified by column chromatography on silica gel (eluent: petroleum ether/EtOAc=50/1) to afford the product 3aa as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With caesium carbonate; In dimethyl sulfoxide; at 80℃; for 4h; | General procedure: A mixture of 1,2-bis(bromomethyl)benzene (1.0 mmol), alpha-cyanoacetophenone (1.0 mmol) and Cs2CO3 (3.0 mmol) in DMSO (5 mL) was stirred at 80 C for 4 h till almost full conversion of the substrates by TLC analysis. The resulting mixture was dropped into 100 mL 1 M HCl (aq) and extracted with EtOAc three times (3×50 mL). The organic extract was dried with Na2SO4, filtered and concentrated. The crude product was purified by column chromatography on silica gel (eluent: petroleum ether/EtOAc=50/1) to afford the product 3aa as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In ethanol; water; at 20℃; | General procedure: Initially, cyanoacetophenones (6) were accomplished through the reaction of substituted bromoacetophenones (5) (10 mmol)with sodium cyanide (20 mmol). 5-aminopyrazoles (7) were then prepared from the cyclocondensation of cyanoacetophenones (6)(10 mmol) with hydrazine (20 mmol) under microwave irradiation [26,27]. Moreover, 3,5-diaminopyrazoles (11) were synthesized via an initial formation of mono-substituted malononitriles (10) from the condensation of substituted aromatic or heteroaromatic aldehydes (9) (10 mmol) with malononitrile (10 mmol), as described previously [28]. The resulting mono-substituted malononitriles (10) (10 mmol) were subsequently treated with hydrazinehydrate (20 mmol) in refluxing ethanol to obtain 3,5-diaminopyrazoles (11). In the next step, the reactions between 5-aminopyrazoles (7)/3,5-diaminopyrazoles (11) (3 mmol) and ethoxycarbonyl isothiocyanate (3.3 mmol) in anhydrous DMF (4 mL) at room temperature yielded corresponding thiourea (8 and 12) derivatives. To a stirred solution of sodium hydroxide (9 mmol) in ethanol (80%, 20 mL), carbethoxythiourea derivatives (8 and 12) (3 mmol) were added and heated on a water bath for 20 min. After cooling, the solvent was slowly evaporated under vacuum, and the residue was suspended in water (25 mL). The resulting suspension was then acidified up to pH 1-3 using 2.5 M HCl. The precipitated products (3-3c and 4-4n) was filtered off, purified with an appropriate solvent, and dried under vacuum (Schemes 1 and 2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrazine hydrate; In methanol; at 140℃; for 1h;Microwave irradiation; | General procedure: Initially, cyanoacetophenones (6) were accomplished through the reaction of substituted bromoacetophenones (5) (10 mmol)with sodium cyanide (20 mmol). 5-aminopyrazoles (7) were then prepared from the cyclocondensation of cyanoacetophenones (6)(10 mmol) with hydrazine (20 mmol) under microwave irradiation [26,27]. Moreover, 3,5-diaminopyrazoles (11) were synthesized via an initial formation of mono-substituted malononitriles (10) from the condensation of substituted aromatic or heteroaromatic aldehydes (9) (10 mmol) with malononitrile (10 mmol), as described previously [28]. The resulting mono-substituted malononitriles (10) (10 mmol) were subsequently treated with hydrazinehydrate (20 mmol) in refluxing ethanol to obtain 3,5-diaminopyrazoles (11). In the next step, the reactions between 5-aminopyrazoles (7)/3,5-diaminopyrazoles (11) (3 mmol) and ethoxycarbonyl isothiocyanate (3.3 mmol) in anhydrous DMF (4 mL) at room temperature yielded corresponding thiourea (8 and 12) derivatives. To a stirred solution of sodium hydroxide (9 mmol) in ethanol (80%, 20 mL), carbethoxythiourea derivatives (8 and 12) (3 mmol) were added and heated on a water bath for 20 min. After cooling, the solvent was slowly evaporated under vacuum, and the residue was suspended in water (25 mL). The resulting suspension was then acidified up to pH 1-3 using 2.5 M HCl. The precipitated products (3-3c and 4-4n) was filtered off, purified with an appropriate solvent, and dried under vacuum (Schemes 1 and 2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With [RuCl2(eta6-p-cymene)(P(4-C6H4F)2Cl)]; sodium formate; In water; at 100℃; for 24h;Inert atmosphere; Sealed tube; | General procedure: Under argon atmosphere, the corresponding beta-ketonitrile 2(1 mmol), water (3 mL), the ruthenium(II) complex 1 (0.028 g,0.05 mmol; 5 mol%) and NaO2CH (1.360 g, 20 mmol) were introducedinto a Teflon-capped sealed tube, and the reaction mixturestirred at 100 C for 24e48 h. The solvent was then removed undervacuum and the resulting solid residue purified by flash columnchromatography over silica gel using, unless otherwise stated, amixture of MeOH/EtOAc (1:10) as eluent. Characterization data forthe isolated beta-hydroxyamides are as follows: |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | With potassium carbonate; In ethanol;Reflux; | General procedure: The synthesis of 2-aminopyrrole analogues was based on a multicomponent reaction by refluxing a solution of three reactants including a methylsulfonamidoacetophenone, an aldehydes and acyanoacetic acid with 0.6 equiv of K2CO3 in ethanol. This reaction results in three substituted 2-aminopyrroles [35]. Compounds1-30 in Tables 1 and 2, and Fig. 3 were synthesized as shown in Scheme 1. 4.1.2.1. (5-Amino-4-(3,4-dichlorobenzoyl)-3-(2,4-dichlorophenyl)-1H-pyrrol-2-yl)(phenyl)methanone (21B10). 35% as yellow solid.Melting point (M.p.) 248-249 C; 1H NMR (500 MHz, DMSO-d6) delta:11.31 (s, 1H), 7.31-7.22 (d, J 8.0 Hz, 2H), 7.24-7.21 (t, J 7.5 Hz,1H), 7.20-7.18 (d, J 7.5 Hz, 2H), 7.10-6.91 (m, 7H), 6.84-6.75 (dd,J 8.5, 2.5 Hz, 2H). 13C NMR (126 MHz, DMSO-d6) delta 189.19, 185.41,151.71, 140.62, 138.92, 134.74, 134.17, 132.87, 132.74, 132.64, 130.79,130.10, 129.85, 129.67, 128.24, 127.88, 127.86, 127.75, 127.63, 126.29,122.57, 106.01. HRMS, calculated for C24H14Cl4N2O2 [M+H]+ :504.9890, found 504.9855. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15% | With potassium carbonate; In ethanol;Reflux; | General procedure: The synthesis of 2-aminopyrrole analogues was based on a multicomponent reaction by refluxing a solution of three reactants including a methylsulfonamidoacetophenone, an aldehydes and acyanoacetic acid with 0.6 equiv of K2CO3 in ethanol. This reaction results in three substituted 2-aminopyrroles [35]. Compounds1-30 in Tables 1 and 2, and Fig. 3 were synthesized as shown in Scheme 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
23% | With potassium carbonate; In ethanol;Reflux; | General procedure: The synthesis of 2-aminopyrrole analogues was based on a multicomponent reaction by refluxing a solution of three reactants including a methylsulfonamidoacetophenone, an aldehydes and acyanoacetic acid with 0.6 equiv of K2CO3 in ethanol. This reaction results in three substituted 2-aminopyrroles [35]. Compounds1-30 in Tables 1 and 2, and Fig. 3 were synthesized as shown in Scheme 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | With potassium carbonate; In ethanol;Reflux; | General procedure: The synthesis of 2-aminopyrrole analogues was based on a multicomponent reaction by refluxing a solution of three reactants including a methylsulfonamidoacetophenone, an aldehydes and acyanoacetic acid with 0.6 equiv of K2CO3 in ethanol. This reaction results in three substituted 2-aminopyrroles [35]. Compounds1-30 in Tables 1 and 2, and Fig. 3 were synthesized as shown in Scheme 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33% | With potassium carbonate; In ethanol;Reflux; | General procedure: The synthesis of 2-aminopyrrole analogues was based on a multicomponent reaction by refluxing a solution of three reactants including a methylsulfonamidoacetophenone, an aldehydes and acyanoacetic acid with 0.6 equiv of K2CO3 in ethanol. This reaction results in three substituted 2-aminopyrroles [35]. Compounds1-30 in Tables 1 and 2, and Fig. 3 were synthesized as shown in Scheme 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With manganese triacetate; acetic acid; at 80℃; for 0.166667h;Inert atmosphere; | General procedure: A solution of manganese(III) acetate dehydrate (109mg, 0.41mmol or 156mg, 0.58mmol) in glacial acetic acid (2mL) was heated under argon atmosphere at 80C until it dissolved completely. After the solution was cooled down to 70C, a solution of 4 (50mg, 0.12mmol) or 7 (30mg, 0.12mmol) and acylacetonitriles or beta-diketones (0.18mmol) in acetic acid were added to this mixture, and the temperature rised to 80C. The reaction completed when the dark brown colour of the solution disappeared (in 10-90min). Acetic acid was evaporated under reduced pressure, and water (10mL) was added to the residue. Then the mixture was neutralized with sated NaHCO3 solution and extracted with CHCl3 (3×10mL). The combined organic phases were evaporated under reduced pressure. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: 3-oxo-3-phenylpropanenitrile (2.96 g, 20.4 mmol) and pentan-3-one(2.14 mL, 20.4 mmol) were put into 100 mL round bottom flask, then50 mL ethyl alcohol chloride as solvent and 1 mL morpholine used ascatalyst for the reaction were added. The reaction mixture was stirred atroom temperature for 15 mins. Then sulphur (0.85 g, 26.6 mmol) wasadded to above mixture. The reaction mixture was heated at 60 C for12 h. The organic solvent was evaporated and the residue dissolved inethyl acetate and purified with silica gel column chromatography(product eluted at 10% [v/v] ethyl acetate/petroleum ether) to afford(2-amino-4-ethyl-5-methylthiophen-3-yl)(phenyl) methanone(1a) as ayellow crystal. |
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