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[ CAS No. 4426-47-5 ] {[proInfo.proName]}

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Chemical Structure| 4426-47-5
Chemical Structure| 4426-47-5
Structure of 4426-47-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4426-47-5 ]

CAS No. :4426-47-5 MDL No. :MFCD00002106
Formula : C4H11BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QPKFVRWIISEVCW-UHFFFAOYSA-N
M.W : 101.94 Pubchem ID :20479
Synonyms :

Calculated chemistry of [ 4426-47-5 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.48
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -1.36
Consensus Log Po/w : -0.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 13.5 mg/ml ; 0.132 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 4.09 mg/ml ; 0.0401 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.3
Solubility : 51.4 mg/ml ; 0.505 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 4426-47-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4426-47-5 ]

* 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 [ 4426-47-5 ]
  • Downstream synthetic route of [ 4426-47-5 ]

[ 4426-47-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 76-09-5 ]
  • [ 4426-47-5 ]
  • [ 69190-62-1 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 27, p. 11298 - 11298
[2] Chemical Communications, 2012, vol. 48, # 9, p. 1230 - 1232
[3] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 21, p. 3199 - 3202
[4] Journal of the American Chemical Society, 2017, vol. 139, # 8, p. 3153 - 3160
  • 2
  • [ 4426-47-5 ]
  • [ 13311-54-1 ]
  • [ 69190-62-1 ]
Reference: [1] Organometallics, 1983, vol. 2, p. 230 - 236
  • 3
  • [ 4426-47-5 ]
  • [ 444343-55-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2005, vol. 3, # 5, p. 941 - 944
  • 4
  • [ 1279123-63-5 ]
  • [ 4426-47-5 ]
  • [ 444343-55-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2005, vol. 3, # 5, p. 941 - 944
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