CAS RN: 1309980-95-7
2,3-Difluoro-6-ethoxyphenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260103 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1309980-95-7
- Purity/Analytical Methods: >99.0%
1309980-95-7 / (6-ethoxy-2,3-difluorophenyl)boronic acid
Basic Information
CAS
1309980-95-7
Multi CAS
No
Molecular Formula
C8H9BF2O3
Molecular Weight
201.970000
Exact Mass
202.061281
SMILES
B(C1=C(C=CC(=C1F)F)OCC)(O)O
InChI
InChI=1S/C8H9BF2O3/c1-2-14-6-4-3-5(10)8(11)7(6)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey
KVSMPXUZSFLBMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.35
TPSA
49.69
LogP / Solubility
WLOGP
0.04
MLOGP
0.04
XLogP3
0.04
Consensus LogP
0.04
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
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)
-3.92
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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