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[ CAS No. 67169-22-6 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 67169-22-6
Chemical Structure| 67169-22-6
Chemical Structure| 67169-22-6
Structure of 67169-22-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67169-22-6 ]

CAS No. :67169-22-6 MDL No. :MFCD03701068
Formula : C8H8F3N Boiling Point : -
Linear Structure Formula :- InChI Key :PAXQXJDYVORMOO-UHFFFAOYSA-N
M.W :175.15 Pubchem ID :13750437
Synonyms :

Calculated chemistry of [ 67169-22-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.81
TPSA : 26.02 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.424 mg/ml ; 0.00242 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.729 mg/ml ; 0.00416 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.0862 mg/ml ; 0.000492 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 67169-22-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P311 UN#:2810
Hazard Statements:H302+H312-H315-H319-H331-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 67169-22-6 ]

* 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 [ 67169-22-6 ]
  • Downstream synthetic route of [ 67169-22-6 ]

[ 67169-22-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 401-79-6 ]
  • [ 67169-22-6 ]
  • [ 87617-23-0 ]
  • [ 96100-12-8 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 20, p. 3903 - 3904
  • 2
  • [ 75-63-8 ]
  • [ 95-53-4 ]
  • [ 67169-22-6 ]
  • [ 88301-98-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 8, p. 2293 - 2299
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