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[ CAS No. 182163-96-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 182163-96-8
Chemical Structure| 182163-96-8
Structure of 182163-96-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 182163-96-8 ]

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Alternatived Products of [ 182163-96-8 ]

Product Details of [ 182163-96-8 ]

CAS No. :182163-96-8 MDL No. :MFCD01075676
Formula : C9H13BO5 Boiling Point : -
Linear Structure Formula :- InChI Key :RULQUTYJXDLRFL-UHFFFAOYSA-N
M.W :212.01 Pubchem ID :2734390
Synonyms :

Calculated chemistry of [ 182163-96-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.74
TPSA : 68.15 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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : -0.61
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : -0.69
Consensus Log Po/w : -0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.72 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 3.77 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 4.44 mg/ml ; 0.0209 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 182163-96-8 ]

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 [ 182163-96-8 ]

* 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 [ 182163-96-8 ]
  • Downstream synthetic route of [ 182163-96-8 ]

[ 182163-96-8 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 182163-96-8 ]
  • [ 24313-88-0 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2545 - 2553
  • 2
  • [ 182163-96-8 ]
  • [ 25245-29-8 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 19, p. 5134 - 5137
  • 3
  • [ 106-95-6 ]
  • [ 182163-96-8 ]
  • [ 487-11-6 ]
Reference: [1] European Journal of Organic Chemistry, 2009, # 23, p. 3964 - 3972
  • 4
  • [ 1016971-54-2 ]
  • [ 172975-69-8 ]
  • [ 182163-96-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 5
  • [ 1016971-55-3 ]
  • [ 172975-69-8 ]
  • [ 182163-96-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 6
  • [ 2675-79-8 ]
  • [ 182163-96-8 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, # 47, p. 17500 - 17521
[2] European Journal of Organic Chemistry, 2003, # 15, p. 2829 - 2839
[3] Tetrahedron, 2006, vol. 62, # 12, p. 2831 - 2844
  • 7
  • [ 121-43-7 ]
  • [ 2675-79-8 ]
  • [ 182163-96-8 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, # 47, p. 17500 - 17521
  • 8
  • [ 25245-29-8 ]
  • [ 182163-96-8 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 2, p. 328 - 338
  • 9
  • [ 133095-91-7 ]
  • [ 182163-96-8 ]
Reference: [1] European Journal of Organic Chemistry, 2009, # 23, p. 3964 - 3972
  • 10
  • [ 25245-29-8 ]
  • [ 121-43-7 ]
  • [ 182163-96-8 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 24, p. 4443 - 4446
[2] Organic Letters, 2013, vol. 15, # 11, p. 2742 - 2745
  • 11
  • [ 24313-88-0 ]
  • [ 182163-96-8 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 15, p. 2829 - 2839
[2] Organic Letters, 2013, vol. 15, # 11, p. 2742 - 2745
  • 12
  • [ 1016971-56-4 ]
  • [ 182163-96-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 13
  • [ 1016971-65-5 ]
  • [ 301699-39-8 ]
  • [ 182163-96-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 14
  • [ 1016971-67-7 ]
  • [ 301699-39-8 ]
  • [ 182163-96-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 15
  • [ 1016971-69-9 ]
  • [ 182163-96-8 ]
  • [ 233584-42-4 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 16
  • [ 1016971-71-3 ]
  • [ 182163-96-8 ]
  • [ 233584-42-4 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 17
  • [ 1016971-54-2 ]
  • [ 172975-69-8 ]
  • [ 182163-96-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 18
  • [ 1016971-55-3 ]
  • [ 172975-69-8 ]
  • [ 182163-96-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
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