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[ CAS No. 267668-44-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 267668-44-0
Chemical Structure| 267668-44-0
Structure of 267668-44-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 267668-44-0 ]

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Product Details of [ 267668-44-0 ]

CAS No. :267668-44-0 MDL No. :MFCD00683306
Formula : C27H15F3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DNLRPRKUMOVZJR-UHFFFAOYSA-N
M.W : 444.40 Pubchem ID :3302339
Synonyms :

Calculated chemistry of [ 267668-44-0 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 115.94
TPSA : 51.21 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.51
Log Po/w (XLOGP3) : 6.25
Log Po/w (WLOGP) : 7.06
Log Po/w (MLOGP) : 4.9
Log Po/w (SILICOS-IT) : 7.67
Consensus Log Po/w : 5.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.67
Solubility : 0.0000939 mg/ml ; 0.000000211 mol/l
Class : Poorly soluble
Log S (Ali) : -7.11
Solubility : 0.0000343 mg/ml ; 0.0000000772 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.51
Solubility : 0.0000000136 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.53

Safety of [ 267668-44-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 267668-44-0 ]

* 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 [ 267668-44-0 ]

[ 267668-44-0 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 1478-61-1 ]
  • [ 267668-44-0 ]
  • C99H54F18O12 [ No CAS ]
  • 2
  • [ 267668-44-0 ]
  • [ 416838-88-5 ]
  • 3
  • [ 161891-29-8 ]
  • [ 267668-44-0 ]
  • 4
  • [ 3236-71-3 ]
  • [ 267668-44-0 ]
  • C129H78O12 [ No CAS ]
  • 5
  • [ 54012-23-6 ]
  • [ 267668-44-0 ]
  • 6
  • [ 267668-44-0 ]
  • [ 416838-88-5 ]
  • C108H60O18 [ No CAS ]
  • 7
  • [ 462-06-6 ]
  • [ 4422-95-1 ]
  • [ 267668-44-0 ]
YieldReaction ConditionsOperation in experiment
92.7% With aluminum (III) chloride; at 85 - 97℃; for 2h; Fluorobenzene 100 parts by weight a molecular sieve (Molecular sieve 3A beads 4-8 mesh, aldrich) have a water 0.1 parts by weight was filtering after time 1. Bead type in 30 nm pore size from said molecular sieve has (pore size) was employed. Furthermore, fluorobenzene filtered to reacted at ambient 248.86 g are input, in an aluminum chloride (AlCl3) 74.67 g 200 rpm was turned on is set in agitating section. After this filtered fluorobenzene 35.55 g and of 42.28 g chloride tree tree carbonyl benzene 1, 3, 5-10 minutes the solution was blended input. After completion blended with internal temperature 85 C or more reflux is 97 C temperature external connection is set up between the temperature inside an item to be heated to elevated temperature section. From the view point to the Reflux 2 after a time the cooled down to the normal temperature. Thus-obtained reaction solution at a blended for (ethanol) 568.8 g ethanol yields particles. After crystallization dope the n bit parallel data inputted filtration, 142.2 g ethanol at 5 times the tube. A particle produced 80 C the vacuum drying in a destination blanker obtained. Blanker been to obtain wife 65.93 g, yield is 92.7%, the purity of 99.96% (HPLC Area %) power is fed, was white color
  • 8
  • [ 120-72-9 ]
  • [ 267668-44-0 ]
  • C51H33N3O3 [ No CAS ]
  • 9
  • [ 86-74-8 ]
  • [ 267668-44-0 ]
  • 1,3,5-tris((4-(9H-carbazol-9-yl)phenyl)methanone-1-yl)benzene [ No CAS ]
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