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CAS 474710-54-8 Ethyl 2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate molecular structure lightbox
CAS RN: 474710-54-8

Ethyl 2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250113 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINE907211
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474710-54-8 / ethyl 2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Standard CAS: 474710-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
474710-54-8
Multi CAS
No
Molecular Formula
BC15FH20O4
Molecular Weight
294.130000
Exact Mass
294.143867
InChI
InChI=1S/C15H20BFO4/c1-6-19-13(18)11-9-10(7-8-12(11)17)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3
InChIKey
AQPMAYWVWGFNPQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
78.07
TPSA
44.76

LogP / Solubility

WLOGP
2.3
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble

ADME

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)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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