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[ CAS No. 33469-36-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 33469-36-2
Chemical Structure| 33469-36-2
Chemical Structure| 33469-36-2
Structure of 33469-36-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33469-36-2 ]

CAS No. :33469-36-2 MDL No. :MFCD10000861
Formula : C10H7F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BNLUKQUPRXZCDA-UHFFFAOYSA-N
M.W : 212.17 Pubchem ID :611358
Synonyms :

Calculated chemistry of [ 33469-36-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.03
TPSA : 28.68 Ų

Pharmacokinetics

GI absorption : High
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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 4.25
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.125 mg/ml ; 0.00059 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.271 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.0048 mg/ml ; 0.0000226 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 33469-36-2 ]

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

Application In Synthesis of [ 33469-36-2 ]

* 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 [ 33469-36-2 ]
  • Downstream synthetic route of [ 33469-36-2 ]

[ 33469-36-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 100-52-7 ]
  • [ 431-67-4 ]
  • [ 33469-36-2 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 9, p. 2024 - 2027
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 1, p. 262 - 267
  • 2
  • [ 100-52-7 ]
  • [ 111269-38-6 ]
  • [ 33469-36-2 ]
Reference: [1] Heterocycles, 2003, vol. 60, # 5, p. 1185 - 1190
  • 3
  • [ 670-96-2 ]
  • [ 2926-30-9 ]
  • [ 33469-36-2 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 38, p. 29766 - 29773
  • 4
  • [ 670-96-2 ]
  • [ 2314-97-8 ]
  • [ 33469-36-2 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 15, p. 2867 - 2872
[2] Journal of Fluorine Chemistry, 2010, vol. 131, # 1, p. 98 - 105
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