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[ CAS No. 1735-54-2 ] {[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+
3d Animation Molecule Structure of 1735-54-2
Chemical Structure| 1735-54-2
Chemical Structure| 1735-54-2
Structure of 1735-54-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1735-54-2 ]

CAS No. :1735-54-2 MDL No. :MFCD00190117
Formula : C8H3ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :VBPYHJRQZZCFCW-UHFFFAOYSA-N
M.W : 205.56 Pubchem ID :2736474
Synonyms :

Calculated chemistry of [ 1735-54-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.17
TPSA : 23.79 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) : -4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 3.87
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 3.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0305 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (Ali) : -4.07
Solubility : 0.0176 mg/ml ; 0.0000858 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0209 mg/ml ; 0.000102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.86

Safety of [ 1735-54-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 UN#:3439
Hazard Statements:H301-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1735-54-2 ]

* 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 [ 1735-54-2 ]
  • Downstream synthetic route of [ 1735-54-2 ]

[ 1735-54-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 623-03-0 ]
  • [ 76-05-1 ]
  • [ 1735-54-2 ]
  • [ 320-41-2 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
  • 2
  • [ 320-51-4 ]
  • [ 1735-54-2 ]
Reference: [1] Patent: US2085736, 1933, ,
[2] Patent: US2085736, 1933, ,
  • 3
  • [ 1735-54-2 ]
  • [ 1737-36-6 ]
Reference: [1] Patent: US2008/200535, 2008, A1, . Location in patent: Page/Page column 164
[2] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
  • 4
  • [ 1735-54-2 ]
  • [ 1737-36-6 ]
Reference: [1] Patent: EP279698, 1990, A3,
  • 5
  • [ 623-03-0 ]
  • [ 76-05-1 ]
  • [ 1735-54-2 ]
  • [ 320-41-2 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
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