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[ CAS No. 347389-74-6 ] {[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+
Chemical Structure| 347389-74-6
Chemical Structure| 347389-74-6
Structure of 347389-74-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 347389-74-6 ]

CAS No. :347389-74-6 MDL No. :MFCD13182122
Formula : C8H13BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZEOXJIIUMORBNN-UHFFFAOYSA-N
M.W : 152.00 Pubchem ID :15891429
Synonyms :

Calculated chemistry of [ 347389-74-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.67
TPSA : 18.46 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.73 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 4.52 mg/ml ; 0.0297 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.54
Solubility : 4.33 mg/ml ; 0.0285 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 347389-74-6 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P233-P241-P264-P280-P362-P501 UN#:1325
Hazard Statements:H228-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 347389-74-6 ]

* 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 [ 347389-74-6 ]
  • Downstream synthetic route of [ 347389-74-6 ]

[ 347389-74-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 347389-74-6 ]
  • [ 365564-05-2 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 19, p. 5408 - 5425
[2] European Journal of Organic Chemistry, 2011, # 18, p. 3283 - 3292
  • 2
  • [ 25991-27-9 ]
  • [ 347389-74-6 ]
  • [ 480425-35-2 ]
  • [ 653589-95-8 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 5, p. 866 - 873
  • 3
  • [ 508191-77-3 ]
  • [ 347389-74-6 ]
  • [ 1002334-13-5 ]
  • [ 1002334-12-4 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, p. 7762 - 7769
[2] Angewandte Chemie - International Edition, 2007, vol. 46, # 45, p. 8656 - 8658
[3] Journal of the American Chemical Society, 2009, vol. 131, p. 7762 - 7769
  • 4
  • [ 347389-74-6 ]
  • [ 1002334-13-5 ]
  • [ 1002334-12-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 45, p. 8656 - 8658
  • 5
  • [ 508191-77-3 ]
  • [ 347389-74-6 ]
  • [ 1002334-13-5 ]
  • [ 1002334-12-4 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, p. 7762 - 7769
[2] Angewandte Chemie - International Edition, 2007, vol. 46, # 45, p. 8656 - 8658
[3] Journal of the American Chemical Society, 2009, vol. 131, p. 7762 - 7769
  • 6
  • [ 347389-74-6 ]
  • [ 1002334-13-5 ]
  • [ 1002334-12-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 45, p. 8656 - 8658
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