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[ CAS No. 16499-64-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16499-64-2
Chemical Structure| 16499-64-2
Chemical Structure| 16499-64-2
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Product Details of [ 16499-64-2 ]

CAS No. :16499-64-2 MDL No. :MFCD09837194
Formula : C9H4ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OJNBXNWWYXBHGZ-UHFFFAOYSA-N
M.W : 232.59 Pubchem ID :21075095
Synonyms :

Calculated chemistry of [ 16499-64-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.55
TPSA : 25.78 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) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.53
Consensus Log Po/w : 3.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0332 mg/ml ; 0.000143 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.057 mg/ml ; 0.000245 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00338 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 16499-64-2 ]

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

Application In Synthesis of [ 16499-64-2 ]

* 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 [ 16499-64-2 ]
  • Downstream synthetic route of [ 16499-64-2 ]

[ 16499-64-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 16544-67-5 ]
  • [ 16499-64-2 ]
Reference: [1] Patent: WO2007/53498, 2007, A1, . Location in patent: Page/Page column 95
[2] Organic Process Research and Development, 2016, vol. 20, # 11, p. 1949 - 1966
  • 2
  • [ 16544-67-5 ]
  • [ 16499-64-2 ]
Reference: [1] Patent: US2005/54627, 2005, A1, . Location in patent: Page/Page column 41
[2] Patent: US2005/43392, 2005, A1, . Location in patent: Page/Page column 29-30
[3] Patent: WO2005/21499, 2005, A1, . Location in patent: Page/Page column 143
[4] Patent: US2005/54626, 2005, A1, . Location in patent: Page/Page column 38
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