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[ CAS No. 331833-83-1 ] {[proInfo.proName]}

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Chemical Structure| 331833-83-1
Chemical Structure| 331833-83-1
Structure of 331833-83-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 331833-83-1 ]

CAS No. :331833-83-1 MDL No. :MFCD18383022
Formula : C9H6BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MXLRCFQFPPZZOR-UHFFFAOYSA-N
M.W : 186.96 Pubchem ID :66787891
Synonyms :

Calculated chemistry of [ 331833-83-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.75
TPSA : 77.39 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 : Yes
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : -0.02
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : -0.27
Consensus Log Po/w : -0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.76 mg/ml ; 0.00941 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.2 mg/ml ; 0.00641 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.02 mg/ml ; 0.00543 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.8

Safety of [ 331833-83-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 331833-83-1 ]

* 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 [ 331833-83-1 ]
  • Downstream synthetic route of [ 331833-83-1 ]

[ 331833-83-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 79002-39-4 ]
  • [ 331833-83-1 ]
Reference: [1] Journal of Materials Chemistry, 2001, vol. 11, # 11, p. 2759 - 2772
[2] Patent: WO2010/130796, 2010, A1, . Location in patent: Page/Page column 120
  • 2
  • [ 121-43-7 ]
  • [ 79002-39-4 ]
  • [ 331833-83-1 ]
Reference: [1] Patent: WO2011/61168, 2011, A1, . Location in patent: Page/Page column 54
  • 3
  • [ 5419-55-6 ]
  • [ 79002-39-4 ]
  • [ 331833-83-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 1, p. 75 - 83
  • 4
  • [ 23145-07-5 ]
  • [ 331833-83-1 ]
Reference: [1] Journal of Materials Chemistry, 2001, vol. 11, # 11, p. 2759 - 2772
[2] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 1, p. 75 - 83
  • 5
  • [ 129969-69-3 ]
  • [ 331833-83-1 ]
Reference: [1] Journal of Materials Chemistry, 2001, vol. 11, # 11, p. 2759 - 2772
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