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[ CAS No. 235088-69-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
Chemical Structure| 235088-69-4
Chemical Structure| 235088-69-4
Structure of 235088-69-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 235088-69-4 ]

CAS No. :235088-69-4 MDL No. :MFCD00236318
Formula : C7H6F3N Boiling Point : -
Linear Structure Formula :- InChI Key :AJGBQAAXUVSBCH-UHFFFAOYSA-N
M.W : 161.12 Pubchem ID :2777048
Synonyms :

Calculated chemistry of [ 235088-69-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.99
TPSA : 26.02 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.24 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 9.75 mg/ml ; 0.0605 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.0865 mg/ml ; 0.000537 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 235088-69-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 235088-69-4 ]

* 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 [ 235088-69-4 ]
  • Downstream synthetic route of [ 235088-69-4 ]

[ 235088-69-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 134227-45-5 ]
  • [ 235088-69-4 ]
Reference: [1] Chemical Science, 2018, vol. 9, # 45, p. 8553 - 8560
[2] Organic Letters, 1999, vol. 1, # 2, p. 183 - 185
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