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[ CAS No. 374538-01-9 ] {[proInfo.proName]}

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Chemical Structure| 374538-01-9
Chemical Structure| 374538-01-9
Structure of 374538-01-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 374538-01-9 ]

CAS No. :374538-01-9 MDL No. :MFCD02093074
Formula : C7H6BFO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YABSTJQEBSKPCG-UHFFFAOYSA-N
M.W : 167.93 Pubchem ID :2778651
Synonyms :

Calculated chemistry of [ 374538-01-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.61
TPSA : 57.53 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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.39
Log Po/w (WLOGP) : -0.26
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 7.25 mg/ml ; 0.0432 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 11.5 mg/ml ; 0.0685 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 5.2 mg/ml ; 0.031 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 374538-01-9 ]

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 [ 374538-01-9 ]

* 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 [ 374538-01-9 ]
  • Downstream synthetic route of [ 374538-01-9 ]

[ 374538-01-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 374538-01-9 ]
  • [ 27996-87-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 28, p. 6751 - 6756
  • 2
  • [ 93777-26-5 ]
  • [ 446-52-6 ]
  • [ 374538-01-9 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 9, p. 1657 - 1666
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