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CAS 2096341-73-8 4-Chloro-3-(pyridin-3-ylmethoxy)phenylboronic acid molecular structure lightbox
CAS RN: 2096341-73-8

4-Chloro-3-(pyridin-3-ylmethoxy)phenylboronic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260613 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2096341-73-8
  • Purity/Analytical Methods: >99.0%
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2096341-73-8 / [4-chloro-3-(pyridin-3-ylmethoxy)phenyl]boronic acid

Standard CAS: 2096341-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096341-73-8
Multi CAS
No
Molecular Formula
C12H11BClNO3
Molecular Weight
263.480000
Exact Mass
263.052051
SMILES
B(C1=CC(=C(C=C1)Cl)OCC2=CN=CC=C2)(O)O
InChI
InChI=1S/C12H11BClNO3/c14-11-4-3-10(13(16)17)6-12(11)18-8-9-2-1-5-15-7-9/h1-7,16-17H,8H2
InChIKey
FIYZIBCQFDRMGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.85
TPSA
62.58

LogP / Solubility

WLOGP
0.99
MLOGP
0.88
XLogP3
0.99
Consensus LogP
0.95
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately 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)
-3.62

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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