CAS RN: 1311163-93-5
(2-((3-Methylbenzyl)oxy)phenyl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250315 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINM905273
1311163-93-5 / [2-[(3-methylphenyl)methoxy]phenyl]boronic acid
Basic Information
CAS
1311163-93-5
Multi CAS
No
Molecular Formula
C14H15BO3
Molecular Weight
242.080000
Exact Mass
242.111425
SMILES
B(C1=CC=CC=C1OCC2=CC=CC(=C2)C)(O)O
InChI
InChI=1S/C14H15BO3/c1-11-5-4-6-12(9-11)10-18-14-8-3-2-7-13(14)15(16)17/h2-9,16-17H,10H2,1H3
InChIKey
QYZHCROTEXJECX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.78
TPSA
49.69
LogP / Solubility
WLOGP
1.25
MLOGP
1.11
XLogP3
1.25
Consensus LogP
1.2
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-3.31
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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