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[ CAS No. 287172-82-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 287172-82-1
Chemical Structure| 287172-82-1
Chemical Structure| 287172-82-1
Structure of 287172-82-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 287172-82-1 ]

CAS No. :287172-82-1 MDL No. :MFCD06660173
Formula : C6H4ClF2N Boiling Point : -
Linear Structure Formula :- InChI Key :CIJUAFFSMAKNNH-UHFFFAOYSA-N
M.W :163.55 Pubchem ID :17750745
Synonyms :

Calculated chemistry of [ 287172-82-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.77
TPSA : 26.02 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.409 mg/ml ; 0.0025 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 0.929 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.102 mg/ml ; 0.000627 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 287172-82-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 287172-82-1 ]

* 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 [ 287172-82-1 ]

[ 287172-82-1 ] Synthesis Path-Downstream   1~29

  • 3
  • [ 287172-82-1 ]
  • [ 1422508-61-9 ]
  • 4
  • [ 287172-82-1 ]
  • [ 4755-77-5 ]
  • [ 1422511-15-6 ]
YieldReaction ConditionsOperation in experiment
72% In tetrahydrofuran; for 0.5h; 35A. Ethyl [(3-chloro-2,6-difluorophenyl)carbamoyl]formate: To a solution of <strong>[287172-82-1]3-chloro-2,6-difluoroaniline</strong> (430 mg, 2.55 mmol) and TEA (0.5 mL, 3.59 mmol) in THF (5 mL) was added ethyl 2-chloro-2-oxoacetate (0.3 mL, 2.63 mmol). A white precipitate was formed immediately. After 30 min, the reaction mixture was filtered and rinsed with ether. The filtrate was concentrated to yield a crude yellow oil, which was purified by silica gel chromatography to yield the desired product (484 mg, 72%) as a white solid. 1H NMR (500 MHz, CDC13) δ 8.42 (br. s., 1H), 7.35 (m, 1H), 6.98 (m, 1H), 4.45 (q, J = 7.2 Hz, 2H), 1.45 (t, J = 7.2 Hz, 3H). MS (ESI) m/z: 263.9 (M+H)+.
  • 5
  • [ 626-35-7 ]
  • [ 287172-82-1 ]
  • [ 122-51-0 ]
  • [ 1422386-57-9 ]
YieldReaction ConditionsOperation in experiment
15% With acetic acid; In ethanol; at 70℃; for 92.0h;Sealed tube; [00395] Intermediate 35A. Ethyl 3-((3-chloro-2,6-difluorophenyl)amino)-2- nitroacrylate: A sealed, high pressure vial containing a clear, colorless solution of ethyl nitroacetate (0.170 ml, 1.529 mmol), triethylorthoformate (0.255 ml, 1.529 mmol), 3- chloro-2,6-difluoroaniline (0.250 g, 1.529 mmol), acetic acid (0.026 ml, 0.459 mmol), and EtOH (1.529 ml) was heated to 70 C. After 92 h, the clear, dark yellow solution was concentrated to give an orange oil. Purification by normal phase chromatography gave Intermediate 35A (0.0721 g, 15%) as a yellow solid. MS(ESI) m/z: 307.0 (M+H)+.
  • 6
  • [ 287172-82-1 ]
  • [ 1422386-23-9 ]
  • 7
  • [ 287172-82-1 ]
  • [ 1422386-27-3 ]
  • 8
  • [ 287172-82-1 ]
  • [ 1422385-91-8 ]
  • 9
  • [ 287172-82-1 ]
  • [ 1422385-92-9 ]
  • 10
  • [ 287172-82-1 ]
  • [ 1422386-25-1 ]
YieldReaction ConditionsOperation in experiment
56% [00377] Intermediate 26A. 2-Azido-4-chloro-l,3-difluorobenzene: To a solution of 3- chloro-2,6-difluoroaniline (1.7 g, 10.39 mmol) in TFA (10 mL) and water (2 mL) at 0 C was added sodium nitrite (0.717 g, 10.39 mmol) over a period of 0.5 h. After completion of addition, sodium azide (1.716 g, 26.4 mmol) in water (5 mL) was added dropwise. The reaction mixture was stirred at 0 C for 10 min and then allowed to warm to rt. The reaction was diluted with water (75 mL) and extracted with EtOAc. The organic layer was dried and concentrated to give the desired product (1.16 g, 56%) as a brown solid.
  • 11
  • [ 287172-82-1 ]
  • [ 149-73-5 ]
  • C8H6ClF2NO [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; at 120℃; for 2.0h;Inert atmosphere; General procedure: To a solution of 3-(trifluoromethyl)aniline(5.0 g, 31 mmol) and trimethyl orthoformate (4.9 g, 46.5mmol) was added three drops of sulfuric acid.This mixture was slowly heated to 120 oC to allow MeOH to be distilled off, stirred for 2 h at 120 oC, heated to 170 oCfor 30 min, and cooled to 100 oC.Then aq. HCl (10%; 25 mL) was added.This mixture was then refluxed for 3 h, cooled to 0 oC (ice bath) and finally basified with aq. NaOH (20%).This solution was extracted with EtOAc (3 × 30 mL), dried (MgSO4), filtered, and concentrated under reduced pressure. The crudeproduct was purified on a silica gel column with gradient elution (hexanes hexane-EtOAc; 1: 10 v/v) to afford S7 as a colorless oil
  • 12
  • [ 287172-82-1 ]
  • 1-(3-chloro-2,6-difluorophenyl)-1-methyl-3-(naphthalen-1-yl)guanidine [ No CAS ]
  • 13
  • [ 287172-82-1 ]
  • C8H6ClF2NO [ No CAS ]
  • 14
  • [ 287172-82-1 ]
  • 3-chloro-2,6-difluoro-N-methylaniline [ No CAS ]
  • 15
  • [ 287172-82-1 ]
  • 3-chloro-2,6-difluoro-N,N-bis(2-hydroxyphenyl)aniline [ No CAS ]
  • 16
  • [ 287172-82-1 ]
  • 6-chloro-[1,4]benzoxazino[2,3,4-kl]phenoxazine [ No CAS ]
  • 17
  • [ 287172-82-1 ]
  • C42H24N2O4 [ No CAS ]
  • 18
  • [ 287172-82-1 ]
  • C34H21NO2 [ No CAS ]
  • 19
  • [ 287172-82-1 ]
  • C30H17NO2S [ No CAS ]
  • 20
  • [ 287172-82-1 ]
  • C43H27NO2 [ No CAS ]
  • 21
  • [ 529-28-2 ]
  • [ 287172-82-1 ]
  • 3-chloro-2,6-difluoro-N,N-bis(2-methoxyphenyl)aniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With 18-crown-6 ether; copper; potassium carbonate; 1,2-dichloro-benzene; In 1,2-dichloro-benzene; at 180℃; for 20.0h;Inert atmosphere; Under a nitrogen stream, <strong>[287172-82-1]3-chloro-2,6-difluoroaniline</strong> 19 was added to a 1 L three-necked flask. 0 g (116.2 mmol), 2-iodoanisole 82.0 g (348.5 mmo1), copper powder 78.2 g (348.5 mmol), potassium carbonate 67.0 g (697.0 mmol), 18-crown-6, 6.1 g (23.2 mmol), and 290 mL of o-dichloro benzene was added and stirred at 180C for 20 hours. After cooling to room temperature, suction filtrationAfter removing the inorganic salt by filtration, the solvent was distilled off under reduced pressure using a rotary pump. Siri the residueIt was passed through a Kagel short pass column (toluene) and the solvent was distilled off under reduced pressure to obtain an oily product.Hexane was added to the mixture for reprecipitation. The precipitate can be collected by suction filtration and washed with hexane.With, 3-chloro-2,6-difluoro-N,N-bis(2-methoxyphenyl)anili35.5 g (99.2 mmol) of a white solid was isolated. (Yield 81%).
  • 22
  • [ 287172-82-1 ]
  • methyl N-[(10R,14S)-14-([(3-chloro-2,6-difluorophenyl)carbamoyl]methyl}amino)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate [ No CAS ]
  • 23
  • [ 287172-82-1 ]
  • 2-[(3-chloro-2,6-difluorophenyl)(2-methoxy-2-oxoethyl)amino]acetic acid [ No CAS ]
  • 24
  • [ 287172-82-1 ]
  • methyl 2-[(3-chloro-2,6-difluorophenyl)(2-hydroxyethyl)amino]acetate [ No CAS ]
  • 25
  • [ 287172-82-1 ]
  • [ 1422510-74-4 ]
  • 26
  • [ 287172-82-1 ]
  • [ 1422509-88-3 ]
  • 27
  • [ 287172-82-1 ]
  • [ 1422508-60-8 ]
  • 28
  • [ 287172-82-1 ]
  • [ 79-04-9 ]
  • 2-chloro-N-(3-chloro-2,6-difluorophenyl)acetamide [ No CAS ]
  • 29
  • [ 287172-82-1 ]
  • [ 96-32-2 ]
  • methyl 2-[(3-chloro-2,6-difluorophenyl)(2-methoxy-2-oxoethyl)amino]acetate [ No CAS ]
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