CAS RN: 1793003-62-9
2-(3-Methylphenoxy)pyridine-5-boronic Acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1793003-62-9
- Purity/Analytical Methods: >99.0%
1793003-62-9 / [6-(3-methylphenoxy)-3-pyridinyl]boronic acid
Basic Information
CAS
1793003-62-9
Multi CAS
No
Molecular Formula
C12H12BNO3
Molecular Weight
229.040000
Exact Mass
229.091023
SMILES
B(C1=CN=C(C=C1)OC2=CC=CC(=C2)C)(O)O
InChI
InChI=1S/C12H12BNO3/c1-9-3-2-4-11(7-9)17-12-6-5-10(8-14-12)13(15)16/h2-8,15-16H,1H3
InChIKey
PDBLSVZYYLJCIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.32
TPSA
62.58
LogP / Solubility
WLOGP
0.86
MLOGP
0.76
XLogP3
0.86
Consensus LogP
0.83
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-3.51
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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![CAS 1793052-24-0 6-Bromo-7-fluoro-2-methyl-imidazo[1,2-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1793052-24-0.gif)
