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[ CAS No. 33097-39-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33097-39-1
Chemical Structure| 33097-39-1
Structure of 33097-39-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 33097-39-1 ]

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Product Details of [ 33097-39-1 ]

CAS No. :33097-39-1 MDL No. :MFCD09909693
Formula : C4H2F2N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RVECZHFENFMRHJ-UHFFFAOYSA-N
M.W : 116.07 Pubchem ID :141761
Synonyms :

Calculated chemistry of [ 33097-39-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 21.95
TPSA : 25.78 ?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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.56
Solubility : 3.18 mg/ml ; 0.0274 mol/l
Class : Very soluble
Log S (Ali) : -0.83
Solubility : 17.2 mg/ml ; 0.148 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 0.81 mg/ml ; 0.00698 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 33097-39-1 ]

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

Application In Synthesis of [ 33097-39-1 ]

* 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.

  • Upstream synthesis route of [ 33097-39-1 ]

[ 33097-39-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 141-30-0 ]
  • [ 33097-39-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2015, vol. 51, # 5, p. 1404 - 1409
[2] Angewandte Chemie - International Edition, 2006, vol. 45, # 17, p. 2720 - 2725
  • 2
  • [ 141-30-0 ]
  • [ 33097-38-0 ]
  • [ 33097-39-1 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 35, p. 6763 - 6767
[2] Tetrahedron, 2001, vol. 57, # 4, p. 739 - 750
[3] Chemistry Letters, 1993, # 3, p. 509 - 512
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