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[ CAS No. 871329-83-8 ] {[proInfo.proName]}

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Chemical Structure| 871329-83-8
Chemical Structure| 871329-83-8
Structure of 871329-83-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 871329-83-8 ]

CAS No. :871329-83-8 MDL No. :MFCD07363789
Formula : C9H10BF3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SHCPXHBLEGXHIV-UHFFFAOYSA-N
M.W : 233.98 Pubchem ID :44558184
Synonyms :

Calculated chemistry of [ 871329-83-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.57
TPSA : 49.69 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.594 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.444 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.451 mg/ml ; 0.00193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 871329-83-8 ]

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 [ 871329-83-8 ]

* 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 [ 871329-83-8 ]
  • Downstream synthetic route of [ 871329-83-8 ]

[ 871329-83-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 914635-58-8 ]
  • [ 871329-83-8 ]
Reference: [1] Patent: WO2007/80191, 2007, A1, . Location in patent: Page/Page column 14-15
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