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CAS 145413-17-8 (4′-Butyl[1,1′-biphenyl]-4-yl)-boronic acid molecular structure lightbox
CAS RN: 145413-17-8

(4′-Butyl[1,1′-biphenyl]-4-yl)-boronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251028 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS145413-17-8
  • Purity/Analytical Methods: >99.0%
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145413-17-8 / [4-(4-butylphenyl)phenyl]boronic acid

Standard CAS: 145413-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145413-17-8
Multi CAS
No
Molecular Formula
C16H19BO2
Molecular Weight
254.100000
Exact Mass
254.147810
SMILES
B(C1=CC=C(C=C1)C2=CC=C(C=C2)CCCC)(O)O
InChI
InChI=1S/C16H19BO2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-12,18-19H,2-4H2,1H3
InChIKey
DKCMBSJGEAEGOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
80.32
TPSA
40.46

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.38
Consensus LogP
2.29
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-2.58

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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