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[ CAS No. 134150-01-9 ] {[proInfo.proName]}

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Chemical Structure| 134150-01-9
Chemical Structure| 134150-01-9
Structure of 134150-01-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 134150-01-9 ]

CAS No. :134150-01-9 MDL No. :MFCD00859261
Formula : C9H13BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WLCGYIWOKVWFLB-UHFFFAOYSA-N
M.W : 164.01 Pubchem ID :4100861
Synonyms :

Calculated chemistry of [ 134150-01-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.85
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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 0.36
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.669 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.374 mg/ml ; 0.00228 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.549 mg/ml ; 0.00335 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 134150-01-9 ]

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 [ 134150-01-9 ]

* 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 [ 134150-01-9 ]
  • Downstream synthetic route of [ 134150-01-9 ]

[ 134150-01-9 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 121-43-7 ]
  • [ 2114-36-5 ]
  • [ 134150-01-9 ]
Reference: [1] Patent: US5962490, 1999, A,
[2] Patent: US2002/95041, 2002, A1,
[3] Patent: US5571821, 1996, A,
[4] Patent: US5594021, 1997, A,
  • 2
  • [ 1359844-00-0 ]
  • [ 134150-01-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 3, p. 1397 - 1401
  • 3
  • [ 588-93-2 ]
  • [ 134150-01-9 ]
Reference: [1] Patent: US6342610, 2002, B2, . Location in patent: Page column 80
[2] Organic and Biomolecular Chemistry, 2003, vol. 1, # 9, p. 1609 - 1624
  • 4
  • [ 109-72-8 ]
  • [ 5419-55-6 ]
  • [ 588-93-2 ]
  • [ 134150-01-9 ]
Reference: [1] Patent: US5866568, 1999, A,
  • 5
  • [ 17763-80-3 ]
  • [ 134150-01-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 3, p. 1397 - 1401
  • 6
  • [ 10342-59-3 ]
  • [ 134150-01-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 3, p. 1397 - 1401
  • 7
  • [ 2696-84-6 ]
  • [ 134150-01-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 3, p. 1397 - 1401
  • 8
  • [ 126261-84-5 ]
  • [ 134150-01-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 3, p. 1397 - 1401
  • 9
  • [ 121-43-7 ]
  • [ 588-93-2 ]
  • [ 134150-01-9 ]
Reference: [1] Patent: EP1191008, 2002, A1, . Location in patent: Page 76
  • 10
  • [ 134150-01-9 ]
  • [ 909709-42-8 ]
Reference: [1] Patent: JP2016/17053, 2016, A,
[2] Patent: JP2015/110531, 2015, A,
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