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CAS 163129-14-4 4”-PENTYL-3-FLUOROBIPHENYL-4-BORONIC ACID molecular structure lightbox
CAS RN: 163129-14-4

4”-PENTYL-3-FLUOROBIPHENYL-4-BORONIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250626 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS163129-14-4
  • Purity/Analytical Methods: >99.0%
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163129-14-4 / [2-fluoro-4-(4-pentylphenyl)phenyl]boronic acid

Standard CAS: 163129-14-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163129-14-4
Multi CAS
No
Molecular Formula
C17H20BFO2
Molecular Weight
286.200000
Exact Mass
286.154038
SMILES
B(C1=C(C=C(C=C1)C2=CC=C(C=C2)CCCCC)F)(O)O
InChI
InChI=1S/C17H20BFO2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(18(20)21)17(19)12-15/h6-12,20-21H,2-5H2,1H3
InChIKey
CCBMYLLGXOKXFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
84.89
TPSA
40.46

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

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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