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Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1451391-69-7 / (2-ethoxy-3,4-difluorophenyl)boronic acid
Basic Information
CAS
1451391-69-7
Multi CAS
No
Molecular Formula
C8H9BF2O3
Molecular Weight
201.970000
Exact Mass
202.061281
SMILES
B(C1=C(C(=C(C=C1)F)F)OCC)(O)O
InChI
InChI=1S/C8H9BF2O3/c1-2-14-8-5(9(12)13)3-4-6(10)7(8)11/h3-4,12-13H,2H2,1H3
InChIKey
WIKOTGIBEIIHHU-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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