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[ CAS No. 58656-04-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 58656-04-5
Chemical Structure| 58656-04-5
Structure of 58656-04-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58656-04-5 ]

CAS No. :58656-04-5 MDL No. :MFCD03840580
Formula : C18H34BF4P Boiling Point : -
Linear Structure Formula :- InChI Key :MYSMMEUXKHJYKH-UHFFFAOYSA-O
M.W : 368.24 Pubchem ID :11710396
Synonyms :

Calculated chemistry of [ 58656-04-5 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 101.86
TPSA : 13.59 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.59
Log Po/w (WLOGP) : 9.18
Log Po/w (MLOGP) : 6.07
Log Po/w (SILICOS-IT) : 4.77
Consensus Log Po/w : 5.52

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.71
Solubility : 0.0000723 mg/ml ; 0.000000196 mol/l
Class : Poorly soluble
Log S (Ali) : -7.71
Solubility : 0.00000714 mg/ml ; 0.0000000194 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0185 mg/ml ; 0.0000501 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.22

Safety of [ 58656-04-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:1759
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 58656-04-5 ]

* 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 [ 58656-04-5 ]
  • Downstream synthetic route of [ 58656-04-5 ]

[ 58656-04-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 58656-04-5 ]
  • [ 246047-72-3 ]
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 8, p. 2784 - 2794
  • 2
  • [ 67969-82-8 ]
  • [ 36621-70-2 ]
  • [ 58656-04-5 ]
Reference: [1] Organometallics, 2000, vol. 19, # 15, p. 2909 - 2915
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