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[ CAS No. 444-30-4 ] {[proInfo.proName]}

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Chemical Structure| 444-30-4
Chemical Structure| 444-30-4
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Product Citations

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Canale, Vittorio ; Czekajewska, Joanna ; Klesiewicz, Karolina , et al. DOI: PubMed ID:

Abstract: The alarming increase in the resistance of bacteria to the currently available antibiotics necessitates the development of new effective antimicrobial agents that are active against bacterial pathogens causing major public health problems. For this purpose, our inhouse libraries were screened against a wide panel of clin. relevant Gram-pos. and Gram-neg. bacteria, based on which compound I was selected for further optimization. Synthetic efforts in a group of arylurea derivatives of aryloxy(1-phenylpropyl) alicyclic diamines, followed with an in vitro evaluation of the activity against multidrug-resistant strains identified compound 44 (1-(3-chlorophenyl)-3-(1-{3-phenyl-3-[3-(trifluoromethyl)phenoxy] propyl}piperidin-4-yl)urea). Compound 44 showed antibacterial activity against Gram-pos. bacteria including fatal drug-resistant strains i.e., Staphylococcus aureus (methicillin-resistant, MRSA; vancomycin-intermediate, VISA) and Enterococcus faecium (vancomycin-resistant, VREfm) at low concentrations (0.78-3.125 μg/mL) comparable to last resort antibiotics (i.e., vancomycin and linezolid). It is also potent against biofilm-forming S. aureus and Staphylococcus epidermidis (including linezolid-resistant, LRSE) strains, but with no activity against Gram-neg. bacteria (Escherichia coli, Klebsiella pneumoniae and Pseudomonas aeruginosa). Compound 44 showed strong bactericidal properties against susceptible and drug-resistant Gram-pos. bacteria. Depolarization of the bacterial cytoplasmic membrane induced by compound 44 suggests a dissipation of the bacterial membrane potential as its mechanism of antibacterial action. The high antimicrobial activity of compound 44, along with its selectivity over mammalian cells (lung MCR-5 and skin BJ fibroblast cell lines) and no hemolytic properties toward horse erythrocytes, proposes arylurea derivatives of aryloxy(1-phenylpropyl) alicyclic diamines for development of novel antibacterial agents.

Keywords: Arylurea derivatives ; Antibacterial properties ; Anti-MRSA activity ; Anti-VRE activity ; Anti-LRSE activity ; Depolarization of bacterial cell membrane

Purchased from AmBeed: ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

Product Details of [ 444-30-4 ]

CAS No. :444-30-4 MDL No. :MFCD00002222
Formula : C7H5F3O Boiling Point : -
Linear Structure Formula :- InChI Key :ZOQOPXVJANRGJZ-UHFFFAOYSA-N
M.W : 162.11 Pubchem ID :67958
Synonyms :

Calculated chemistry of [ 444-30-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.47
TPSA : 20.23 Ų

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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 2.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.183 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.213 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.325 mg/ml ; 0.002 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 444-30-4 ]

Signal Word:Danger Class:8,4.1
Precautionary Statements:P210-P240-P241-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362+P364-P370+P378-P403+P233-P405-P501 UN#:2921
Hazard Statements:H228-H302+H312+H332-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 444-30-4 ]

* 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.

  • Upstream synthesis route of [ 444-30-4 ]
  • Downstream synthetic route of [ 444-30-4 ]

[ 444-30-4 ] Synthesis Path-Upstream   1~28

  • 1
  • [ 392-83-6 ]
  • [ 444-30-4 ]
Reference: [1] Angewandte Chemie, International Edition, 2009, vol. 48, # 41, p. 7595 - 7599
  • 2
  • [ 89466-08-0 ]
  • [ 129946-88-9 ]
  • [ 444-30-4 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 14, p. 4300 - 4302
  • 3
  • [ 444-29-1 ]
  • [ 444-30-4 ]
Reference: [1] Catalysis Communications, 2011, vol. 12, # 15, p. 1463 - 1465
  • 4
  • [ 95-56-7 ]
  • [ 81290-20-2 ]
  • [ 444-30-4 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 25, p. 7236 - 7238
  • 5
  • [ 98-08-8 ]
  • [ 402-45-9 ]
  • [ 444-30-4 ]
  • [ 98-17-9 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 7, p. 2855 - 2861
[2] Catalysis Letters, 2015, vol. 145, # 4, p. 1014 - 1021
  • 6
  • [ 395-47-1 ]
  • [ 444-30-4 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 24, p. 4571 - 4573
  • 7
  • [ 384-22-5 ]
  • [ 444-30-4 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 2352
  • 8
  • [ 351-36-0 ]
  • [ 444-30-4 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 2352
  • 9
  • [ 393-11-3 ]
  • [ 444-30-4 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 2352
  • 10
  • [ 75-63-8 ]
  • [ 108-95-2 ]
  • [ 402-45-9 ]
  • [ 444-30-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 8, p. 2293 - 2299
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 8, p. 2293 - 2299
  • 11
  • [ 88-17-5 ]
  • [ 444-30-4 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 2352
  • 12
  • [ 88-16-4 ]
  • [ 444-30-4 ]
  • [ 95-57-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1986, vol. 105, # 7-8, p. 220 - 224
  • 13
  • [ 80783-62-6 ]
  • [ 108-95-2 ]
  • [ 402-45-9 ]
  • [ 444-30-4 ]
  • [ 98-17-9 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 38, p. 3929 - 3930
  • 14
  • [ 129922-37-8 ]
  • [ 108-95-2 ]
  • [ 402-45-9 ]
  • [ 444-30-4 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 18, p. 6905 - 6917
  • 15
  • [ 114436-00-9 ]
  • [ 444-30-4 ]
  • [ 98-17-9 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1994, # 3, p. 313 - 314
  • 16
  • [ 98-08-8 ]
  • [ 402-45-9 ]
  • [ 444-30-4 ]
  • [ 98-17-9 ]
  • [ 95-48-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1990, # 6, p. 937 - 942
  • 17
  • [ 444-30-4 ]
  • [ 392-92-7 ]
  • [ 598-30-1 ]
  • [ 2844-05-5 ]
Reference: [1] Patent: US4982006, 1991, A,
[2] Patent: US4847303, 1989, A,
  • 18
  • [ 444-30-4 ]
  • [ 50824-04-9 ]
YieldReaction ConditionsOperation in experiment
100% at 20℃; for 2 h; BB-1-1 the compound (6.0g, 37mmol) is dissolved in trifluoroacetic acid (30 ml), then slow instillment fluid bromine (5.91g, 37mmol), reactant in stir at room temperature 2 hours. After the reaction is ended by adding ethyl acetate (200 ml), organic phase with salt water washing (50mLx2), saturated sodium carbonate washing (50mLx2), salt water (50 ml), sodium sulfate drying, concentrated to obtain a target compound BB-1-2 (grey solid, 8.9g, yield: 100percent).
65% With bromine In chloroform at 20℃; for 16 h; 2-Hydroxybenzotrifluoride (1.0 g, 6.2 mmol) was dissolved in 20 mL of chloroform. Br2 (0.98 g, 6.2 mmol) was slowly added thereto and the mixture was stirred for 16 hours at room temperature. Sodium thiosulfate aqueous solution was added thereto and the mixture was extracted with DCM. Seprated organic layer was dried with MgSO to obtain the title compound (0.97 g, 65 percent). 1H NMR (DMSO-d6) δ 10.93 (1H, brs), 7.63 (2H, m), 6.99 (1H, dd)
Reference: [1] Patent: CN105732602, 2016, A, . Location in patent: Paragraph 0094; 0096; 0097; 0098; 0099
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 2107 - 2120
[3] Patent: WO2014/209034, 2014, A1, . Location in patent: Paragraph 541; 542; 543
[4] Synthesis, 1999, # 11, p. 1878 - 1880
[5] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 12, p. 2257 - 2263
[6] Journal of Medicinal Chemistry, 2002, vol. 45, # 14, p. 3112 - 3129
[7] Journal of Materials Chemistry, 2009, vol. 19, # 39, p. 7208 - 7215
[8] Canadian Journal of Chemistry, 2011, vol. 89, # 3, p. 364 - 384
[9] Patent: US2011/237791, 2011, A1, . Location in patent: Page/Page column 85
[10] Patent: WO2010/138576, 2010, A1, . Location in patent: Page/Page column 90
  • 19
  • [ 444-30-4 ]
  • [ 50824-04-9 ]
YieldReaction ConditionsOperation in experiment
81% With hydrogenchloride In chloroform EXAMPLE 16
Production of intermediate compound 29
First, 41.33 g of 2-trifluoromethylphenol and 1800 ml of chloroform were charged into a reaction vessel, and 129.16 g of tetra-n-butylammonium tribromide was slowly added at room temperature over about one hour with stirring.
After stirring at room temperature for 72 hours, the reaction solution was concentrated.
Then, 500 ml of 10percent hydrochloric acid was added to the resultant residue, and the mixture was extracted four times with 200 ml of diethyl ether.
The ether layers were combined, washed with water, dried over anhydrous magnesium sulfate and then concentrated to give 49.5 g of 4-bromo-2-trifluoromethylphenol as a crude product (yield, 81percent).
Reference: [1] Patent: US5530015, 1996, A,
  • 20
  • [ 444-30-4 ]
  • [ 1548-61-4 ]
Reference: [1] Patent: US5254677, 1993, A,
  • 21
  • [ 444-30-4 ]
  • [ 1548-62-5 ]
YieldReaction ConditionsOperation in experiment
47% With sodium nitrate; sulfuric acid In dichloromethane a)
Preparation of 2-nitro-6-trifluoromethylphenol
2-trifluoromethylphenol (3.00 g, 18.5 mmol) was dissolved in methylene chloride(40 mL) followed by the addition of sodium nitrate (1.73 g, 20.4 mmol).
The addition of sulfuric acid (23 mL/3M) was then made, followed by addition of a catalytic amount of sodium nitrite.
The mixture was allowed to stir.
After 24 hours, the reaction mixture was diluted with methylene chloride and extracted with water.
The organic layer was dried over MgSO4 and filtered.
The solvent was evaporated and chromatography of the resulting solid on silica gel (4percent MeOH/CH2 Cl2) gave the desired product(1.84 g, 47percent).
1 H NMR (CD3 COCD3): δ 8.35 (d, 1H), 7.95 (d, 1H), 7.13 (t, 1H).
47% With sodium nitrate; sulfuric acid In dichloromethane a)Preparation of 2-nitro-6-trifluoromethylphenol
2-trifluoromethylphenol (3.00 g, 18.5 mmol) was dissolved in methylene chloride(40 mL) followed by the addition of sodium nitrate (1.73 g, 20.4 mmol).
The addition of sulfuric acid (23 mL/3M) was then made, followed by addition of a catalytic amount of sodium nitrite.
The mixture was allowed to stir.
After 24 hours, the reaction mixture was diluted with methylene chloride and extracted with water.
The organic layer was dried over MgSO4 and filtered.
The solvent was evaporated and chromatography of the resulting solid on silica gel (4percentMeOH/CH2 Cl2) gave the desired product(1.84 g, 47percent).
1 H NMR (CD3COCD3): d 8.35 (d,1H), 7.95 (d, 1H), 7.13 (t, 1H).
47% With sodium nitrate; sulfuric acid In dichloromethane a)
Preparation of 2-nitro-6-trifluoromethylphenol
2-trifluoromethylphenol (3.00 g, 18.5 mmol) was dissolved in methylene chloride (40 mL) followed by the addition of sodium nitrate (1.73 g, 20.4 mmol).
The addition of sulfuric acid (23 mL/3M) was then made, followed by addition of a catalytic amount of sodium nitrite.
The mixture was allowed to stir.
After 24 hours, the reaction mixture was diluted with methylene chloride and extracted with water.
The organic layer was dried over MgSO4 and filtered.
The solvent was evaporated and chromatography of the resulting solid on silica gel (4percentMeOH/CH2CH2) gave the desired product (1.84 g, 47percent).
1H NMR(CD3COCD3): d 8.35 (d, 1H), 7.95 (d, 1H), 7.13 (t, 1H).
44% With Concentrated HNO3 In AcOH 17A.
2-Nitro-6-(trifluoromethyl)phenol
To a solution of commercially available 2-trifluoromethylphenol (2.5 g, 15.42 mmol) in AcOH (3 mL) cooled to 0° C. was added dropwise concentrated HNO3 (1.5 mL).
After the addition, the mixture was stirred at at 0° C. for 5 min, at rt for 10 min, then poured into ice/water, and extracted with ether (3*).
The combined ether extracts were washed with water, brine, dried (Na2SO4) and concentrated under reduced pressure.
The residue was chromatographed (silica gel) eluding with 0percent to 10percent EtOAc/hexane to yield the title compound (1.4 g, 44percent yield).
44% With Concentrated HNO3 In acetic acid 17A.
2-Nitro-6-(trifluoromethyl)phenol
To a solution of commercially available 2-trifluoromethylphenol (2.5 g, 15.42 mmol) in AcOH (3 mL) cooled to 0° C. was added dropwise concentrated HNO3 (1.5 mL).
After the addition, the mixture was stirred at at 0° C. for 5 min, at rt for 10 min, then poured into ice/water, and extracted with ether (3*).
The combined ether extracts were washed with water, brine, dried (Na2SO4) and concentrated under reduced pressure.
The residue was chromatographed (silica gel) eluding with 0percent to 10percent EtOAc/hexane to yield the title compound (1.4 g, 44percent yield).

Reference: [1] Patent: US5886044, 1999, A,
[2] Patent: US5780483, 1998, A,
[3] Patent: US6262113, 2001, B1,
[4] Patent: US2004/19063, 2004, A1,
[5] Patent: US2004/181064, 2004, A1,
[6] Journal of Organic Chemistry, 1962, vol. 27, p. 4660 - 4662
[7] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 22, p. 6842 - 6851
  • 22
  • [ 444-30-4 ]
  • [ 109-89-7 ]
  • [ 19311-91-2 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 9, p. 2024 - 2027
  • 23
  • [ 444-30-4 ]
  • [ 115933-50-1 ]
Reference: [1] Patent: US2012/184587, 2012, A1,
  • 24
  • [ 444-30-4 ]
  • [ 169247-46-5 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 12, p. 2257 - 2263
[2] Canadian Journal of Chemistry, 2011, vol. 89, # 3, p. 364 - 384
[3] Patent: WO2010/138576, 2010, A1,
  • 25
  • [ 444-30-4 ]
  • [ 220227-98-5 ]
YieldReaction ConditionsOperation in experiment
36%
Stage #1: at 65℃; for 18 h;
Stage #2: With hydrogenchloride In water
Step 1: A solution of 2-trifluoromethyl phenol (5.0 g, 30. 86 mmol) and hexamethylenetetramine (8.64 g, 61.72 mmol) in trifluoracetic acid (50 mL) was heated at 65°C for 18 h. At the end of this time the solution was concentrated and diluted with a 2N aqueious solution of hydrochloric acid. The acid phase was extracted twice with ethyl acetate and the combined organic extract dried over magnesium sulfate and concentrated. The residue was subjected to chromatography via Biotage (FLASH 40 M, silica, 20percent ethyl acetate/hexane) to yield 2.1 g (36percent) of 4-hvdroxv-3- (trifluoromethyl)benzaldehyde. MS (ES) m/z 188.9 ; HRMS: calcd for C8H5F302, 190. 0242; found (ESI, [M+H] +), 191.0324.
Reference: [1] Patent: WO2005/37807, 2005, A1, . Location in patent: Page/Page column 218-219
  • 26
  • [ 444-30-4 ]
  • [ 76-05-1 ]
  • [ 220227-98-5 ]
YieldReaction ConditionsOperation in experiment
36% at 65℃; for 18 h; A solution of 2-trifluoromethyl phenol (5.0 g, 30.86 mmol) and hexamethylenetetramine (8.64 g, 61.72 mmol) in trifluoracetic acid (50 mL) was heated at 65°C for 18 h. At the end of this time the solution was concentrated and diluted with a 2N aqueous solution of hydrochloric acid. The acid phase was extracted twice with ethyl acetate and the combined organic extract dried over magnesium sulfate and concentrated. The residue was subjected to chromatography via Biotage (FLASH 40 M, silica, 20percent ethyl acetate/hexane) to yield 2.1 g (36percent) of 4-hydroxy_3- (trifluoromethvl) benzaldehyde. MS (ES) m/z 188.9 ; HRMS: calcd for C8H5F302, 190.0242 ; found (ESI, [M+H] +), 191.0324.
36% at 65℃; for 18 h; A solution of 2-trifluoromethyl phenol (5.0 g, 30.86 mmol) and hexamethylenetetramine (8.64 g, 61.72 mmol) in trifluoracetic acid (50 mL) was heated at 65°C for 18 h. At the end of this time the solution was concentrated and diluted with a 2N aqueous solution of hydrochloric acid. The acid phase was extracted twice with ethyl acetate and the combined organic extract dried over magnesium sulfate and concentrated. The residue was subjected to chromatography via Biotage (FLASH 40 M, silica, 20percent ethyl acetate/hexane) to yield 2.1 g (36percent) of 4-hydroxy_3- (trifluoromethvl) benzaldehyde. MS (ES) m/z 188.9 ; HRMS: calcd for C8H5F302, 190.0242 ; found (ESI, [M+H] +), 191.0324.
Reference: [1] Patent: WO2005/37207, 2005, A2, . Location in patent: Page/Page column 209-210
[2] Patent: WO2005/37207, 2005, A2, . Location in patent: Page/Page column 209-210
  • 27
  • [ 444-30-4 ]
  • [ 890839-66-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1338 - 1341
[2] Patent: WO2012/139775, 2012, A1,
  • 28
  • [ 444-30-4 ]
  • [ 260355-20-2 ]
Reference: [1] Patent: CN108184888, 2018, A,
[2] Patent: CN108338175, 2018, A,
[3] Patent: CN108432776, 2018, A,
[4] Patent: CN108530342, 2018, A,
[5] Patent: CN108633898, 2018, A,
[6] Patent: CN108353907, 2018, A,
[7] Patent: CN108402064, 2018, A,
[8] Patent: CN108353920, 2018, A,
[9] Patent: CN108432777, 2018, A,
[10] Patent: CN108503631, 2018, A,
[11] Patent: CN108440437, 2018, A,
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