![CAS 1311165-78-2 Boronic acid, B-[2-[(2-fluorophenyl)methoxy]phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1311165-78-2.gif)
CAS RN: 1311165-78-2
Boronic acid, B-[2-[(2-fluorophenyl)methoxy]phenyl]-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250204 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1311165-78-2
- Purity/Analytical Methods: >99.0%
1311165-78-2 / [2-[(2-fluorophenyl)methoxy]phenyl]boronic acid
Basic Information
CAS
1311165-78-2
Multi CAS
No
Molecular Formula
C13H12BFO3
Molecular Weight
246.040000
Exact Mass
246.086353
SMILES
B(C1=CC=CC=C1OCC2=CC=CC=C2F)(O)O
InChI
InChI=1S/C13H12BFO3/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8,16-17H,9H2
InChIKey
UMSPHQRRVCBNDV-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
3
H-bond donors
2
Molar refractivity
67
TPSA
49.69
LogP / Solubility
WLOGP
1.08
MLOGP
0.96
XLogP3
1.08
Consensus LogP
1.04
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-3.45
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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