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[ CAS No. 2713-31-7 ] {[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 2713-31-7
Chemical Structure| 2713-31-7
Chemical Structure| 2713-31-7
Structure of 2713-31-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2713-31-7 ]

CAS No. :2713-31-7 MDL No. :MFCD00042501
Formula : C6H4F2O Boiling Point : -
Linear Structure Formula :- InChI Key :INXKVYFOWNAVMU-UHFFFAOYSA-N
M.W : 130.09 Pubchem ID :94952
Synonyms :

Calculated chemistry of [ 2713-31-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.38
TPSA : 20.23 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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.475 mg/ml ; 0.00365 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.0 mg/ml ; 0.0077 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.591 mg/ml ; 0.00454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 2713-31-7 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P405-P501 UN#:1325
Hazard Statements:H228-H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2713-31-7 ]

* 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 [ 2713-31-7 ]
  • Downstream synthetic route of [ 2713-31-7 ]

[ 2713-31-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 540-36-3 ]
  • [ 367-27-1 ]
  • [ 2713-31-7 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11321 - 11330
  • 2
  • [ 540-36-3 ]
  • [ 371-41-5 ]
  • [ 367-27-1 ]
  • [ 2713-31-7 ]
  • [ 7664-39-3 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11321 - 11330
  • 3
  • [ 121-43-7 ]
  • [ 540-36-3 ]
  • [ 2713-31-7 ]
Reference: [1] Patent: US5455238, 1995, A,
[2] Patent: US5587372, 1996, A,
  • 4
  • [ 540-36-3 ]
  • [ 367-27-1 ]
  • [ 2713-31-7 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11321 - 11330
  • 5
  • [ 540-36-3 ]
  • [ 367-23-7 ]
  • [ 2713-31-7 ]
  • [ 703-16-2 ]
  • [ 22060-77-1 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 11, p. 1807 - 1811
  • 6
  • [ 367-30-6 ]
  • [ 2713-31-7 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
  • 7
  • [ 540-36-3 ]
  • [ 2713-31-7 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 1, p. 203 - 206
  • 8
  • [ 540-36-3 ]
  • [ 371-41-5 ]
  • [ 367-27-1 ]
  • [ 2713-31-7 ]
  • [ 7664-39-3 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11321 - 11330
  • 9
  • [ 2713-31-7 ]
  • [ 139548-97-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 21, p. 3792 - 3802
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