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[ CAS No. 29848-57-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 29848-57-5
Chemical Structure| 29848-57-5
Chemical Structure| 29848-57-5
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Product Details of [ 29848-57-5 ]

CAS No. :29848-57-5 MDL No. :MFCD16659620
Formula : C7H5F2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RMHPWPAKPAVHTB-UHFFFAOYSA-N
M.W : 173.12 Pubchem ID :640443
Synonyms :

Calculated chemistry of [ 29848-57-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.33
TPSA : 45.82 Ų

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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.269 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.099 mg/ml ; 0.000572 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.72 mg/ml ; 0.00416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 29848-57-5 ]

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

Application In Synthesis of [ 29848-57-5 ]

* 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 [ 29848-57-5 ]

[ 29848-57-5 ] Synthesis Path-Downstream   1~75

  • 1
  • [ 555-16-8 ]
  • [ 29848-57-5 ]
YieldReaction ConditionsOperation in experiment
With diethylamino-sulfur trifluoride; In dichloromethane; at -70℃; To a mixture of 4-nitrobenzaldehyde (5.00 g, 33.10 mmol) in DCM (75 ml_) diethylaminosulfur trifluoride (6.40 g, 39.70 mmol) was added dropwise at -70 C. The mixture was stirred at the same temperature for 10 min. The cooling bath was removed and the mixture was stirred overnight. Concentrated aqueous NaHCC solution was added slowly to the mixture and the mixture was extracted with DCM (3 x 50 ml_). The combined organic layers were dried over anhydrous Na2S04, filtered and concentrated to dryness. The residue was purified by column chromatography (PE) to provide the title compound.
  • 2
  • [ 29848-57-5 ]
  • [ 114467-74-2 ]
  • 4
  • [ 5315-87-7 ]
  • [ 29848-57-5 ]
  • [ 555-16-8 ]
  • 5
  • [ 41159-02-8 ]
  • [ 29848-57-5 ]
  • 8
  • [ 500-11-8 ]
  • [ 29848-57-5 ]
YieldReaction ConditionsOperation in experiment
64% With Bis(1,5-cyclooctadiene)nickel(0); N,N,N,N,-tetramethylethylenediamine; In tetrahydrofuran; at 0 - 20℃; for 1h; General procedure: Bis (1,5-cyclooctadiene) nickel (1.4 mg, 0.005 mmol, 2.5 mol%),N, N?-tetramethylethylenediamine (0.6 mg, 0.005 mmol,2.5 mol%) in THF (1 mL)In addition to the THF solution of difluoroiodomethane (1.0-1.5 M, 0.20 mmol) in the resulting mixtureWas added at room temperature.Then cool down to 0 C,4- (Ethoxycarbonyl) phenylmagnesium bromide in THF(0.5M, 0.6 mL) was slowly added dropwise. Thereafter, the mixture was stirred at room temperature for 1 hour.After stopping the reaction, extract with ether,The ether layer is washed with brine,Dried over anhydrous magnesium sulfate.After filtration, the solvent was distilled off under reduced pressure,After filtration, the solvent was distilled off under reduced pressure,A crude product was obtained.The crude yield determined by NMR using trifluoromethylbenzene as an internal standard was 82%.The obtained crude product was purified using silica gel chromatography (hexane / ethyl acetate = 20/1) to obtain a colorless liquid target product (28.4 mg, 0.14 mmol, yield 71%).
  • 11
  • [ 29848-57-5 ]
  • [ 114467-81-1 ]
  • 12
  • [ 29848-57-5 ]
  • [ 114467-77-5 ]
  • 13
  • [ 29848-57-5 ]
  • [ 114467-86-6 ]
  • 14
  • [ 555-16-8 ]
  • 1-hydroxymethyl-3,3-dimethyl-norbornane-2<i>endo</i>-ol [ No CAS ]
  • [ 29848-57-5 ]
  • 15
  • Ethyl N-(p-difluoromethylphenyl)oxamide [ No CAS ]
  • [ 29848-57-5 ]
  • [ 555-16-8 ]
  • [ 4755-77-5 ]
  • 1-methyl-7-trifluoromethylquinoxaline-2(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With HF; SF4; nitric acid; acetic anhydride; In ethanol; acetic acid; Those of the starting materials which are of the formula SPC10 are prepared by the following reaction scheme; SPC11 In a representative preparation, ethyl N-(4-difluoromethyl-2-nitrophenyl)oxamide was prepared as described below. p-Nitrobenzal fluoride (5 grams) (prepared by reaction of p-nitrobenzaldehyde with SF4 /HF) was hydrogenated over 200 mg. platinum oxide in 50 ml. of ethanol. The catalyst was removed by filtration and the ethanol, by evaporation. The residue was dissolved in 50 ml. of cold ether; to this solution was added a solution of ethyl oxalyl chloride (7 ml.) in 25 ml. of ether. The reaction mixture was stirred for 15 minutes, filtered, and evaporated to dryness. The residue, the desired ethyl N-(p-difluoromethylphenyl)oxamide product, was recrystallized from a mixture of ethanol and water, m.p. 110-114C. Ethyl N-(p-difluoromethylphenyl)oxamide (1 gram) was dissolved in 4 ml. of each of acetic acid and acetic anhydride and the mixture cooled to about 0-5C. Fuming nitric acid (1 ml.) mixed with acetic acid (2 ml.) was added portionwise to the cooled solution. An additional 1 ml. of fuming nitric acid was added one hour later. Two hours after the initial addition, the reaction mixture was poured into water, and the ethyl N-(4-difluoromethyl-2-nitrophenyl)oxamide product was collected, washed, and recrystallized from a mixture of ethanol and water, m.p. 113-115C. Those starting materials which are 1-methylquinoxalinones: SPC12 are prepared in accordance with the following procedures SPC13 The following preparation of 1-methyl-7-trifluoromethyl-2(1H)-quinoxalinone illlustrates the procedure.
  • 16
  • [ 1309-60-0 ]
  • [ 100-14-1 ]
  • [ 29848-57-5 ]
YieldReaction ConditionsOperation in experiment
With hydrogen fluoride; EXAMPLE 13 4-(Difluoromethyl)nitrobenzene from 4-(Chloromethyl)nitrobenzene STR14 The procedure of Example 1 was followed with 4-(chloromethyl)nitrobenzene(1.72 g, 0.01 mole), lead dioxide (7.2 g, 0.03 mole) and hydrogen fluoride (50 ml) for 22 hr at room temperature to give 1.68 g of crude product as a yellow oily solid.
  • 18
  • [ 206360-56-7 ]
  • [ 29848-57-5 ]
YieldReaction ConditionsOperation in experiment
79% With potassium fluoride; In N,N-dimethyl-formamide; at 170℃; for 12h;Inert atmosphere; Accordance with the above scheme, the 2-neck tube 2,2-difluoro-2-(4-nitrophenyl)acetic acid (Compound 4b; 65.1 mg, 0.3 mmol), potassium fluoride (87.2 mg, 1.5 mmol), DMF (1.2 mL ) were placed, under a nitrogen atmosphere and stirred for 12 hours at 170 C.. The reaction mixture was extracted with ethyl acetate, washed with water, and dried over anhydrous sodium sulfate. Ethyl acetate was distilled off under reduced pressure and purified by silica gel column chromatography to give 1-(difluoromethyl)-4-nitrobenzene (compound 5b) was obtained in 79% yield
  • 19
  • 2,2-difluoro-2-(4-nitrophenyl)acetic acid ethyl ester [ No CAS ]
  • [ 29848-57-5 ]
  • 20
  • difluoromethyl copper [ No CAS ]
  • [ 100-01-6 ]
  • [ 29848-57-5 ]
  • 21
  • [ 456-27-9 ]
  • [ 86340-78-5 ]
  • [ 29848-57-5 ]
  • 23
  • [ 555-16-8 ]
  • [ 500-11-8 ]
  • [ 29848-57-5 ]
  • 24
  • [ 636-98-6 ]
  • [bis(difluoromethyl)zinc(dmpu)2] [ No CAS ]
  • [ 29848-57-5 ]
  • 25
  • [ 636-98-6 ]
  • C8H18F4N2Zn [ No CAS ]
  • [ 29848-57-5 ]
  • 26
  • C8H18F4N2Zn [ No CAS ]
  • [ 586-78-7 ]
  • [ 29848-57-5 ]
  • 27
  • C8H18F4N2Zn [ No CAS ]
  • [ 100-00-5 ]
  • [ 29848-57-5 ]
  • 28
  • [ 636-98-6 ]
  • C20H28N2O4*CHF2Zn [ No CAS ]
  • [ 29848-57-5 ]
YieldReaction ConditionsOperation in experiment
8% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; copper(I) thiophene-2-carboxylate; at 20℃; for 48h; A test tube equipped with a stirrer was charged with difluoromethylzinc · 1,2-diamine complex (CF 2 HZn · N, N-bis (2,4-dimethoxybenzyl) ethane-1,2-diamine) (0.1 mmol), 4-nitroiodobenzene (25 mg, 0.1 mmol), copper thiophene- 10 mg, 0.1 mmol) and DMPU (1 mL), and the reaction was carried out at room temperature for 48 hours, then 1 M hydrochloric acid (5 mL) was added to stop the reaction. Diethyl ether (15 mL) was added thereto, the organic layer was separated, and the aqueous layer was extracted twice with diethyl ether (10 mL). Thereafter, all the organic layers were mixed, washed with saturated brine, dried over sodium sulfate, and the solvent was distilled off under reduced pressure. To the mixture obtained in this step, benzotrifluoride (BTF) was added as an internal standard substance and analyzed by FNMR, and it was confirmed that the yield of the target product was 8%. From the resulting mixture, 4-difluoronitrobenzene was separated and purified by column chromatography and identified by HNMR and FNMR
  • 29
  • [ 636-98-6 ]
  • C28H37CuF2N2(1+) [ No CAS ]
  • [ 29848-57-5 ]
  • 30
  • [ 19479-80-2 ]
  • [ 29848-57-5 ]
  • 31
  • [ 19479-80-2 ]
  • [ 500-11-8 ]
  • [ 29848-57-5 ]
  • [ 555-16-8 ]
  • 33
  • [ 636-98-6 ]
  • C7H17F2IN2Ni [ No CAS ]
  • [ 29848-57-5 ]
  • 35
  • [bis(difluoromethyl)zinc(dmpu)2] [ No CAS ]
  • [ 122-04-3 ]
  • [ 29848-57-5 ]
  • 36
  • [ 99-99-0 ]
  • [ 29848-57-5 ]
  • 37
  • [ 100-11-8 ]
  • [ 29848-57-5 ]
  • 38
  • [ 51229-65-3 ]
  • [ 29848-57-5 ]
  • 39
  • [ 29848-57-5 ]
  • [ 49658-26-6 ]
YieldReaction ConditionsOperation in experiment
With iron; ammonium chloride; In tetrahydrofuran; at 20℃; To a mixture of 1 -(difluoromethyl)-4-nitrobenzene (Int 1 b) (3.50 g, 20.20 mmol) in THF (50 ml_) was added NH4CI (10.8 g, 202 mmol) and iron powder (1 1.3 g, 202 mmol) and the mixture was stirred at rt overnight. The mixture was filtered and water was added. The mixture was extracted with EtOAc (3 x 50 ml_) and the combined organic layers were dried over anhydrous Na2S04, filtered and concentrated to dryness to give the title compound as a yellow oil.
  • 40
  • 1,1,1,3,3-pentafluoro-3-(4-nitrophenyl)propane-2,2-diol [ No CAS ]
  • [ 29848-57-5 ]
  • 41
  • 1,1,1,3,3-pentafluoro-3-(4-nitrophenyl)propane-2,2-diol [ No CAS ]
  • [ 29848-57-5 ]
  • [ 206360-56-7 ]
  • 42
  • [ 29848-57-5 ]
  • 4-(difluoromethyl)aniline hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
44 g To <strong>[29848-57-5]1-difluoromethyl-4-nitrobenzene</strong> (50.0 g, 288.8 mmol) in ethyl acetate (250 mL) palladium on carbon (10%, 0.5 g) is added. The reaction mixture is stirred under an atmosphere of hydrogen (1 bar) for 22 h at 00 C. The mixture is filtered and washed with ethyl acetate (50 mL). HCl in dioxane (80 mL, 4 mol/L, 320 mmol) is added dropwise within 20 min to the filtrate. The resulted suspension is stirred for 30 min at 0 C. and then filtered and washed with ethyl acetate (50 mL). The isolated solid is dried at 30 C. to yield 44.0 g of the product. ESI-MS: 144.070 [M+H]+ very small signal. 1H NMR (400 MHz, DMSO-d6) delta=7.79-7.64 (m, 2H), 7.62-7.51 (m, 2H), 7.26-6.89 (t, J=55.6 Hz, 1H)-NH2 not visible in the spectrum.
  • 43
  • [ 29848-57-5 ]
  • 1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazole [ No CAS ]
  • 44
  • [ 29848-57-5 ]
  • ethyl 1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazole-5-carboxylate [ No CAS ]
  • 45
  • [ 29848-57-5 ]
  • {1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methanol [ No CAS ]
  • 46
  • [ 29848-57-5 ]
  • 1-[6-({1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methoxy)pyridazin-3-yl]-1H-imidazole-4-carbonitrile [ No CAS ]
  • 47
  • [ 29848-57-5 ]
  • 4-[6-({1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methoxy)pyridazin-3-yl]pyridin-2-ol [ No CAS ]
  • 48
  • [ 29848-57-5 ]
  • 3-({1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methoxy)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazine [ No CAS ]
  • 49
  • [ 29848-57-5 ]
  • 1-[6-({1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methoxy)pyridazin-3-yl]-1H-imidazole-4-carboxamide [ No CAS ]
  • 50
  • [ 29848-57-5 ]
  • 3-({1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methoxy)-6-(1H-1,2,4-triazol-1-yl)pyridazine [ No CAS ]
  • 51
  • [ 29848-57-5 ]
  • {1-[6-({1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methoxy)pyridazin-3-yl]-1H-imidazol-4-yl}methanamine [ No CAS ]
  • 52
  • [ 29848-57-5 ]
  • 1-[6-({1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methoxy)pyridazin-3-yl]-1H-imidazole-4-carboxylic acid [ No CAS ]
  • 53
  • [ 29848-57-5 ]
  • {1-[6-({1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methoxy)pyridazin-3-yl]-1H-imidazol-4-yl}methanol [ No CAS ]
  • 54
  • [ 29848-57-5 ]
  • 2-{1-[6-({1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methoxy)pyridazin-3-yl]-1H-imidazol-4-yl}propan-2-ol [ No CAS ]
  • 55
  • [ 29848-57-5 ]
  • C18H15F2N7O [ No CAS ]
  • 56
  • [ 29848-57-5 ]
  • C20H17F2N7O [ No CAS ]
  • 57
  • [ 29848-57-5 ]
  • C19H15F2N7O [ No CAS ]
  • 58
  • [ 29848-57-5 ]
  • C20H18F2N8O2 [ No CAS ]
  • 59
  • [ 29848-57-5 ]
  • C21H20F2N8O2 [ No CAS ]
  • 60
  • [ 29848-57-5 ]
  • C19H15F2N7O2 [ No CAS ]
  • 61
  • [ 29848-57-5 ]
  • C18H14ClF2N7O [ No CAS ]
  • 62
  • [ 29848-57-5 ]
  • C19H17F2N7O3S [ No CAS ]
  • 63
  • [ 29848-57-5 ]
  • C19H14F2N8O [ No CAS ]
  • 64
  • [ 29848-57-5 ]
  • C19H15F2N7O [ No CAS ]
  • 65
  • [ 29848-57-5 ]
  • C19H17F2N7O2S [ No CAS ]
  • 66
  • [ 29848-57-5 ]
  • C19H14F5N7O [ No CAS ]
  • 67
  • [ 29848-57-5 ]
  • C19H14F5N7O [ No CAS ]
  • 68
  • [ 29848-57-5 ]
  • C21H18F2N8O2 [ No CAS ]
  • 69
  • [ 29848-57-5 ]
  • C20H17F2N7O3 [ No CAS ]
  • 70
  • [ 29848-57-5 ]
  • C17H15F2N9O [ No CAS ]
  • 71
  • [ 29848-57-5 ]
  • C19H14F2N8O [ No CAS ]
  • 72
  • [ 29848-57-5 ]
  • C20H17F2N7O2 [ No CAS ]
  • 73
  • [ 29848-57-5 ]
  • C18H16F2N8O [ No CAS ]
  • 74
  • [ 29848-57-5 ]
  • C20H16F2N8O [ No CAS ]
  • 75
  • [ 29848-57-5 ]
  • 3-chloro-6-({1-[4-(difluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazol-5-yl}methoxy)pyridazine [ No CAS ]
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