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[ CAS No. 1735-53-1 ] {[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| 1735-53-1
Chemical Structure| 1735-53-1
Structure of 1735-53-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1735-53-1 ]

CAS No. :1735-53-1 MDL No. :MFCD03095347
Formula : C8H3BrF3N Boiling Point : -
Linear Structure Formula :- InChI Key :KSXUIQQDHHFSRN-UHFFFAOYSA-N
M.W : 250.02 Pubchem ID :10800647
Synonyms :

Calculated chemistry of [ 1735-53-1 ]

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 : 43.86
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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 4.49
Log Po/w (MLOGP) : 3.23
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.69
Solubility : 0.0506 mg/ml ; 0.000202 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.101 mg/ml ; 0.000405 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0148 mg/ml ; 0.0000593 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.83

Safety of [ 1735-53-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405-P501 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1735-53-1 ]

* 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 [ 1735-53-1 ]
  • Downstream synthetic route of [ 1735-53-1 ]

[ 1735-53-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 623-00-7 ]
  • [ 76-05-1 ]
  • [ 191165-13-6 ]
  • [ 1735-53-1 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
  • 2
  • [ 544-92-3 ]
  • [ 393-36-2 ]
  • [ 1735-53-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 4, p. 385 - 389
  • 3
  • [ 124-38-9 ]
  • [ 1735-53-1 ]
  • [ 267242-09-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 4, p. 385 - 389
  • 4
  • [ 623-00-7 ]
  • [ 76-05-1 ]
  • [ 191165-13-6 ]
  • [ 1735-53-1 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
  • 5
  • [ 1735-53-1 ]
  • [ 107317-58-8 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
  • 6
  • [ 1735-53-1 ]
  • [ 161622-14-6 ]
Reference: [1] Patent: WO2010/101849, 2010, A1, . Location in patent: Page/Page column 47
[2] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
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