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[ CAS No. 216976-31-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 216976-31-7
Chemical Structure| 216976-31-7
Structure of 216976-31-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 216976-31-7 ]

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Product Details of [ 216976-31-7 ]

CAS No. :216976-31-7 MDL No. :MFCD04115885
Formula : C7H7FO Boiling Point : No data available
Linear Structure Formula :- InChI Key :AYMBVFCWNCCREA-UHFFFAOYSA-N
M.W : 126.13 Pubchem ID :3549669
Synonyms :

Calculated chemistry of [ 216976-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.39
TPSA : 20.23 ?2

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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.24
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.509 mg/ml ; 0.00403 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.04 mg/ml ; 0.00827 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.451 mg/ml ; 0.00357 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 216976-31-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310 UN#:3265
Hazard Statements:H302-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 216976-31-7 ]

* 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 [ 216976-31-7 ]

[ 216976-31-7 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 160911-11-5 ]
  • [ 216976-31-7 ]
YieldReaction ConditionsOperation in experiment
99% (40b) 1-Fluoro-5-methylphenol A solution of 1-fluoro-3-methoxy-5-methylbenzene obtained in Example (40a) (0.92 g, 6.56 mmol) and boron tribromide (1.0 M solution in methylene chloride, 8.53 mL, 8.53 mmol) in methylene chloride (20 mL) was stirred at 0C for 10 hours. Water (100 mL) was added to the reaction solution, followed by extraction with methylene chloride (100 mL). Then, the organic layer was dried over anhydrous sodium sulfate. After concentration under reduced pressure, the residue was purified by silica gel chromatography (hexane:ethyl acetate, 1:1) to obtain the title compound (0.83 g, yield: 99%) as a yellow oil. 1H-NMR (CDCl3, 400 MHz) delta: 2.06 (3H, s), 4.97 (1H, s), 6.37 (1H, dt, J = 2.4, 10.2 Hz), 6.44 (1H, s), 6.48 (1H, d, J = 8.6 Hz).
  • 2
  • [ 216976-31-7 ]
  • [ 18162-48-6 ]
  • [ 1319804-10-8 ]
YieldReaction ConditionsOperation in experiment
100% With 1H-imidazole; In dichloromethane; at 0 - 20℃; for 2h; Intermediate 4: 7-Fluorobenzofc] ' [1 ,2] oxaborole-1 ,5(3H)-diol[0512] To a solution of <strong>[216976-31-7]3-fluoro-5-methylphenol</strong> (19.7 g, 156 mmol) and tert- butyldimethylsilyl chloride (25.9 g, 172 mmol) in dichloromethane (250 mL) was added imidazole (12.7 g, 187 mmol) at 0 C, and the mixture was stirred at room temperature for 2 h. The mixture was washed with water and brine and dried on anhydrous sodium sulfate. The solvent was removed in vacuo, and the residue was purified by silica gel chromatography (98:2 hexane/ethyl acetate) to give tert-butyl(3- fluoro-5-methylphenoxy)dimethylsilane (38.6 g, 100%).
  • 3
  • [ 216976-31-7 ]
  • [ 1319804-16-4 ]
  • 4
  • [ 216976-31-7 ]
  • [ 1319804-15-3 ]
  • 5
  • [ 216976-31-7 ]
  • [ 1319804-00-6 ]
  • 6
  • [ 216976-31-7 ]
  • [ 1362295-77-9 ]
  • 7
  • [ 216976-31-7 ]
  • [ 1362295-80-4 ]
  • 8
  • [ 216976-31-7 ]
  • [ 74-88-4 ]
  • [ 160911-11-5 ]
  • 9
  • [ 216976-31-7 ]
  • [3-methyl-4-[4-[[(1-methylcyclopropyl)sulfonylamino]methyl]-phenyl]isoxazol-5-yl]methyl methanesulfonate [ No CAS ]
  • N-[[4-[5-[(3-fluoro-5-methylphenoxy)methyl]-3-methylisoxazol-4-yl]phenyl]methyl]-1-methylcyclopropanesulfonamide [ No CAS ]
  • 10
  • [ 216976-31-7 ]
  • [ 100-44-7 ]
  • 1-(benzyloxy)-3-fluoro-5-methylbenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With potassium carbonate; In acetonitrile; for 2h;Reflux; To a solution of <strong>[216976-31-7]3-fluoro-5-methylphenol</strong> (25 g, 198 mmol, 1 equiv) in MeCN (400 mL) was added BnCl (27.6 mL, 238 mmol, 1.2 equiv) followed by K2C03(38.4 g, 277 mmol, 1.4 equiv). The yellow slurry was heated to reflux for 2 h. Upon cooling to ambient temperature, the reaction mixture was filtered.The filtrate was diluted with ether and washed with 1 N NaOH. The ether layer was dried (MgS04) and concentrated in vacuo to provide the product (30.4 g, 71%) as a yellow oil. 1H NMR (500 MHz, CDC13) delta 7.47 - 7.39 (m, 4H), 7.38 - 7.33 (m, 1H), 6.62 (d, J= 0.5 Hz, 1H), 6.56 - 6.50 (m, 2H), 5.05 (s, 2H), 2.34 (s, 3H).
  • 11
  • [ 216976-31-7 ]
  • methyl (2S)-2-(tert-butoxy)-2-((6S)-23-chloro-46-fluoro-14,27,28,44,6-pentamethyl-5,8,11-trioxa-2(5,2)-imidazo[1,2-a]pyridina-1(1,4)-piperidina-3(1,3),4(1,2)-dibenzenacycloundecaphane-26-yl)acetate [ No CAS ]
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