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[ CAS No. 1522-22-1 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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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| 1522-22-1
Chemical Structure| 1522-22-1
Structure of 1522-22-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1522-22-1 ]

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Product Citations

Product Details of [ 1522-22-1 ]

CAS No. :1522-22-1 MDL No. :MFCD00000426
Formula : C5H2F6O2 Boiling Point : -
Linear Structure Formula :CF3C(O)CH2COCF3 InChI Key :QAMFBRUWYYMMGJ-UHFFFAOYSA-N
M.W : 208.06 Pubchem ID :73706
Synonyms :

Calculated chemistry of [ 1522-22-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 8.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.93
TPSA : 34.14 ?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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 4.16
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.49 mg/ml ; 0.00716 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.878 mg/ml ; 0.00422 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.96
Solubility : 2.27 mg/ml ; 0.0109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 1522-22-1 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P241-P242-P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403+P233-P405-P501 UN#:2920
Hazard Statements:H225-H301-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1522-22-1 ]

* 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 [ 1522-22-1 ]

[ 1522-22-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1522-22-1 ]
  • [ 5930-94-9 ]
  • 5,7-bis(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine [ No CAS ]
  • 2
  • [ 50-00-0 ]
  • [ 1522-22-1 ]
  • [ 4089-07-0 ]
  • 1,3-bis[2-ethoxy-1-(4-hydroxybenzyl)-2-oxoethyl]-5-(trifluoroacethyl)hexahydropyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% In aq. acetate buffer; at 20℃; for 24h;pH 5.9; General procedure: To a solution of the appropriate amino ester hydrochloride 2a?f (5.4 mmol) in acetate buffer (pH5.9) (1.5 mL) trifluoromethyl 1,3-dicarbonyl compound 1a?c (2.7 mmol) and formaldehyde 33percent aqueoussolution (11 or 40 mmol) were added. The resulting mixture was stirred for 24 h at room temperature, then itwas extracted with CH2Cl2 (3 x 10 mL) and the combined organic layers were dried over Na2SO4 andevaporated in vacuo. The product was purified by column chromatography on Kieselgel 60 (chloroform?MeOH10:0?9:1 or hexane?EtOAc 10:0?7:3).
  • 3
  • [ 28710-97-6 ]
  • [ 1522-22-1 ]
  • 2-phenyl-4,6-bis(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3(2H)-one [ No CAS ]
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