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CAS 1668474-08-5 3-Chloro-4-ethoxy-5-fluorophenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1668474-08-5

3-Chloro-4-ethoxy-5-fluorophenylboronic acid pinacol ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1668474-08-5
  • Purity/Analytical Methods: >99.0%
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1668474-08-5 / 2-(3-chloro-4-ethoxy-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1668474-08-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1668474-08-5
Multi CAS
No
Molecular Formula
C14H19BClFO3
Molecular Weight
300.560000
Exact Mass
300.109981
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)Cl)OCC)F
InChI
InChI=1S/C14H19BClFO3/c1-6-18-12-10(16)7-9(8-11(12)17)15-19-13(2,3)14(4,5)20-15/h7-8H,6H2,1-5H3
InChIKey
BWYLJYTVXJOUFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
78.3
TPSA
27.69

LogP / Solubility

WLOGP
3.18
MLOGP
2.81
XLogP3
3.18
Consensus LogP
3.06
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly 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)
-2.3

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
1.5

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