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CAS 269410-19-7 (4-ACETYL-[1,1-BIPHENYL]-4-YL)BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 269410-19-7

(4-ACETYL-[1,1-BIPHENYL]-4-YL)BORONIC ACID PINACOL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS269410-19-7
  • Purity/Analytical Methods: >99.0%
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269410-19-7 / 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethanone

Standard CAS: 269410-19-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
269410-19-7
Multi CAS
No
Molecular Formula
C20H23BO3
Molecular Weight
322.200000
Exact Mass
322.174025
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C
InChI
InChI=1S/C20H23BO3/c1-14(22)15-6-8-16(9-7-15)17-10-12-18(13-11-17)21-23-19(2,3)20(4,5)24-21/h6-13H,1-5H3
InChIKey
HWNFSCIHGJQRHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
97.6
TPSA
35.53

LogP / Solubility

WLOGP
3.86
MLOGP
3.41
XLogP3
3.86
Consensus LogP
3.71
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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