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[ CAS No. 208641-98-9 ] {[proInfo.proName]}

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Chemical Structure| 208641-98-9
Chemical Structure| 208641-98-9
Structure of 208641-98-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 208641-98-9 ]

CAS No. :208641-98-9 MDL No. :MFCD08706257
Formula : C7H7BF2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JJRIEFCRGWHLES-UHFFFAOYSA-N
M.W : 187.94 Pubchem ID :17750046
Synonyms :

Calculated chemistry of [ 208641-98-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.68
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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 0.13
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.69 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 4.38 mg/ml ; 0.0233 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.98
Solubility : 1.99 mg/ml ; 0.0106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 208641-98-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 208641-98-9 ]

* 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 [ 208641-98-9 ]
  • Downstream synthetic route of [ 208641-98-9 ]

[ 208641-98-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 104197-14-0 ]
  • [ 73183-34-3 ]
  • [ 890839-37-9 ]
  • [ 208641-98-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 17, p. 6766 - 6783
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