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[ CAS No. 126689-00-7 ] {[proInfo.proName]}

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Chemical Structure| 126689-00-7
Chemical Structure| 126689-00-7
Structure of 126689-00-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 126689-00-7 ]

CAS No. :126689-00-7 MDL No. :MFCD09842762
Formula : C10H19BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LWXHOCHDERDUID-UHFFFAOYSA-N
M.W :182.07 Pubchem ID :15148447
Synonyms :

Calculated chemistry of [ 126689-00-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.65
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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.334 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.2 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.826 mg/ml ; 0.00454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.41

Safety of [ 126689-00-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 126689-00-7 ]

* 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 [ 126689-00-7 ]
  • Downstream synthetic route of [ 126689-00-7 ]

[ 126689-00-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 3017-69-4 ]
  • [ 73183-34-3 ]
  • [ 126689-00-7 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 27, p. 8001 - 8006
[2] Chemistry Letters, 2000, # 2, p. 126 - 127
[3] Journal of the American Chemical Society, 2002, vol. 124, # 27, p. 8001 - 8006
[4] Chemistry Letters, 2000, # 2, p. 126 - 127
  • 2
  • [ 3017-69-4 ]
  • [ 25015-63-8 ]
  • [ 126689-00-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 14, p. 4582 - 4589
  • 3
  • [ 84224-48-6 ]
  • [ 73183-34-3 ]
  • [ 126689-00-7 ]
Reference: [1] Beilstein Journal of Organic Chemistry, 2010, vol. 6, p. 1229 - 1245
  • 4
  • [ 61676-62-8 ]
  • [ 38614-36-7 ]
  • [ 126689-00-7 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 14, p. 5027 - 5030
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