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CAS 2096338-80-4 6-(3-Methoxyphenoxy)pyridine-3-boronic acid molecular structure lightbox
CAS RN: 2096338-80-4

6-(3-Methoxyphenoxy)pyridine-3-boronic acid

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  • Product code: starshine_CAS2096338-80-4
  • Purity/Analytical Methods: >99.0%
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2096338-80-4 / [6-(3-methoxyphenoxy)-3-pyridinyl]boronic acid

Standard CAS: 2096338-80-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096338-80-4
Multi CAS
No
Molecular Formula
C12H12BNO4
Molecular Weight
245.040000
Exact Mass
245.085938
SMILES
B(C1=CN=C(C=C1)OC2=CC=CC(=C2)OC)(O)O
InChI
InChI=1S/C12H12BNO4/c1-17-10-3-2-4-11(7-10)18-12-6-5-9(8-14-12)13(15)16/h2-8,15-16H,1H3
InChIKey
FCZJZYPOHOACOG-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
5
H-bond donors
2
Molar refractivity
67.13
TPSA
71.81

LogP / Solubility

WLOGP
0.56
MLOGP
0.5
XLogP3
0.56
Consensus LogP
0.54
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
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)
-3.82

Drug-likeness / Medicinal Chemistry

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

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