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[ CAS No. 85117-99-3 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 85117-99-3
Chemical Structure| 85117-99-3
Structure of 85117-99-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 85117-99-3 ]

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Product Citations

Product Details of [ 85117-99-3 ]

CAS No. :85117-99-3 MDL No. :MFCD00009897
Formula : C7H5BrF2 Boiling Point : -
Linear Structure Formula :- InChI Key :ONWGSWNHQZYCFK-UHFFFAOYSA-N
M.W : 207.02 Pubchem ID :522830
Synonyms :

Calculated chemistry of [ 85117-99-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.19
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 3.95
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 3.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.134 mg/ml ; 0.000646 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.963 mg/ml ; 0.00465 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0125 mg/ml ; 0.0000604 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 85117-99-3 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P280-P305+P351+P338-P310 UN#:2924
Hazard Statements:H225-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 85117-99-3 ]

* 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 [ 85117-99-3 ]

[ 85117-99-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 110-17-8 ]
  • [ 85117-99-3 ]
  • [ 436-77-1 ]
  • C58H54F6N2O6(2+)*C4H2O4(2-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
7.1g Weighing 6.10g of <strong>[436-77-1]fangchinoline</strong>,2.50 g of 2,5-difluorobenzyl bromide dissolved in DMSO 100 mL in a 500 mL three-necked flask,Then add 0.20g of sodium ethoxide, stir to boiling, and stir to react for 8h.The whole reaction of the <strong>[436-77-1]fangchinoline</strong>base was detected by HPLC, the solvent was distilled off under reduced pressure, and the solvent was evaporated under reduced pressure.Cool down to room temperature, add 20% fumaric acid (to solution pH = 7.5) and stir to boiling for 8 h.Cool down to room temperature, add 100 mL of water and extract 3 times with acetone (200 mL × 3).HPLC separates the separation and purification process of the reaction and the product,The extract was dried overnight with anhydrous Na 2 SO 4 to recover dichloromethane.The solid was dried at 60 C for 4 h to give 7.10 g of product as pale yellow powder.The desired product has the melting point: 221.5-222.8 C, TOF-HRMS: M/e (1103.1052),The molecule is C62H56O10N2F6,That is, compound III168 in Table 2.
  • 2
  • [ 65-85-0 ]
  • [ 85117-99-3 ]
  • [ 436-77-1 ]
  • C44H44F2N2O6*2C7H6O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
5.95 g Weighing 6.10g of <strong>[436-77-1]fangchinoline</strong>,2,5-difluorobenzyl bromide 2.10g dissolved in 1,4-dioxane 100mL in a 500mL three-necked flask, then add piperidine 10mL,Stir and mix together at 70 C, and stir the reaction for 12 h.TLC detects all reactions of anti-ninoline, and the benzoic acid is neutralized to neutral.The solvent is separated by heating under reduced pressure,200g of alumina column chromatography, elution with dichloromethane-methanol (5:1), TLC tracking reaction and product separation and purification process, collecting and combining product fractions,The solvent was distilled off by a rotary evaporator at 60 C to give 5.95 g of product as pale yellow powder.
  • 3
  • [ 85117-99-3 ]
  • [ 436-77-1 ]
  • C44H44F2N2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
5.75 g With potassium carbonate; In propan-1-ol; at 98℃; for 24h; Weighing 6.10g of <strong>[436-77-1]fangchinoline</strong>,1.40 g of potassium carbonate was dissolved in 100 mL of propanol in a 500 mL three-necked flask.Then add 2.10g of 2,5-difluorobenzyl bromide, heat and stir at 98 C, and stir the reaction for 24 h. TLC was used to detect the total reaction of <strong>[436-77-1]fangchinoline</strong>.Evaporate the solvent under reduced pressure, cool to room temperature, add 50 mL of water,Extracted three times with acetone (50mL × 3),TLC followed the separation and purification process of the reaction and the product. The extract was dried with anhydrous Na2SO4 for 8 h, and the acetone was recovered. The solid was dried at 60 C for 4 h.That is, 5.75 g of a product as a pale yellow powder.
  • 4
  • [ 110-17-8 ]
  • [ 85117-99-3 ]
  • [ 436-77-1 ]
  • C44H44F2N2O6*C4H4O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
6.25 g Weigh 6.10g of <strong>[436-77-1]fangchinoline</strong>, 2.10g of 2,5-difluorobenzyl bromide, dissolved in DMSO 100mL in 500mL three-necked flaskIn addition, add 1.20g of sodium ethoxide, stir to boiling, and stir the reaction for 8h. TLC is used to detect the total reaction of anti-ninoline.The solvent was distilled off under reduced pressure, cooled to room temperature, and then neutralized to pH=7.1 with 20% fumaric acid, 50 mL of water and 3 times with dichloromethane.(50mL × 3), TLC tracking reaction and product separation and purification process, the extract was dried overnight with anhydrous Na2SO4 to recover dichloroMethane, the solid was dried at 60 C for 4 h to give the product as a pale yellow powder, 6.25 g.
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