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CAS 1351499-74-5 3-Fluoro-4-(methylthio)phenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1351499-74-5

3-Fluoro-4-(methylthio)phenylboronic acid pinacol ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260607 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1351499-74-5
  • Purity/Analytical Methods: >99.0%
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1351499-74-5 / 2-(3-fluoro-4-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1351499-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1351499-74-5
Multi CAS
No
Molecular Formula
C13H18BFO2S
Molecular Weight
268.200000
Exact Mass
268.110459
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)SC)F
InChI
InChI=1S/C13H18BFO2S/c1-12(2)13(3,4)17-14(16-12)9-6-7-11(18-5)10(15)8-9/h6-8H,1-5H3
InChIKey
YPODIIJXGHJKSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
73.9
TPSA
18.46

LogP / Solubility

WLOGP
2.85
MLOGP
2.51
XLogP3
2.85
Consensus LogP
2.74
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly 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)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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