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CAS 1351500-37-2 ethyl 2-(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate molecular structure lightbox
CAS RN: 1351500-37-2

ethyl 2-(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate

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  • Product code: starshine_CAS1351500-37-2
  • Purity/Analytical Methods: >99.0%
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1351500-37-2 / ethyl 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

Standard CAS: 1351500-37-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1351500-37-2
Multi CAS
No
Molecular Formula
C16H22BFO4
Molecular Weight
308.200000
Exact Mass
308.159518
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CC(=O)OCC)F
InChI
InChI=1S/C16H22BFO4/c1-6-20-14(19)9-11-7-8-12(10-13(11)18)17-21-15(2,3)16(4,5)22-17/h7-8,10H,6,9H2,1-5H3
InChIKey
IDLKSCIRMPIZOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
82.45
TPSA
44.76

LogP / Solubility

WLOGP
2.23
MLOGP
1.98
XLogP3
2.23
Consensus LogP
2.15
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

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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