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[ CAS No. 496807-97-7 ] {[proInfo.proName]}

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Chemical Structure| 496807-97-7
Chemical Structure| 496807-97-7
Structure of 496807-97-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 496807-97-7 ]

CAS No. :496807-97-7 MDL No. :MFCD03452800
Formula : C5H10ClF2N Boiling Point : -
Linear Structure Formula :- InChI Key :LEHHIPIDKQVNEV-UHFFFAOYSA-N
M.W : 157.59 Pubchem ID :2758349
Synonyms :

Calculated chemistry of [ 496807-97-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.86
TPSA : 12.03 Ų

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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.87 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 3.69 mg/ml ; 0.0234 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 2.39 mg/ml ; 0.0152 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 496807-97-7 ]

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 [ 496807-97-7 ]

* 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 [ 496807-97-7 ]
  • Downstream synthetic route of [ 496807-97-7 ]

[ 496807-97-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 741288-41-5 ]
  • [ 496807-97-7 ]
Reference: [1] Patent: WO2004/69256, 2004, A1, . Location in patent: Page/Page column 48-49
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