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[ CAS No. 97614-44-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 97614-44-3
Chemical Structure| 97614-44-3
Structure of 97614-44-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 97614-44-3 ]

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Product Details of [ 97614-44-3 ]

CAS No. :97614-44-3 MDL No. :MFCD15144963
Formula : C19H16BrFO5 Boiling Point : -
Linear Structure Formula :- InChI Key :YYVZPZJEMLBIGM-TWMKSMIVSA-N
M.W : 423.23 Pubchem ID :11189404
Synonyms :

Calculated chemistry of [ 97614-44-3 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.64
TPSA : 61.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.27
Log Po/w (XLOGP3) : 4.42
Log Po/w (WLOGP) : 3.95
Log Po/w (MLOGP) : 3.13
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 3.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.13
Solubility : 0.00315 mg/ml ; 0.00000744 mol/l
Class : Moderately soluble
Log S (Ali) : -5.44
Solubility : 0.00155 mg/ml ; 0.00000366 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.66
Solubility : 0.000932 mg/ml ; 0.0000022 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.42

Safety of [ 97614-44-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 97614-44-3 ]

* 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.

  • Upstream synthesis route of [ 97614-44-3 ]
  • Downstream synthetic route of [ 97614-44-3 ]

[ 97614-44-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 97614-44-3 ]
  • [ 56632-83-8 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2005, vol. 24, # 5-7, p. 713 - 715
  • 2
  • [ 97614-44-3 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, p. 85 - 88
  • 3
  • [ 97614-44-3 ]
  • [ 123318-82-1 ]
Reference: [1] Organic Process Research and Development, 2004, vol. 8, # 6, p. 889 - 896
[2] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1229 - 1237
[3] Patent: CN106397518, 2017, A,
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