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 | Shanghai | Inquiry |
1056372-58-7 / (2-fluoro-6-phenoxyphenyl)boronic acid
2-FLUORO-6-PHENOXYPHENYLBORONIC ACID | (2-Fluoro-6-phenoxyphenyl)boronic acid | MFCD11856031
Basic Information
CAS
1056372-58-7
Multi CAS
No
Molecular Formula
C12H10BFO3
Molecular Weight
232.020000
Exact Mass
232.070703
SMILES
B(C1=C(C=CC=C1F)OC2=CC=CC=C2)(O)O
InChI
InChI=1S/C12H10BFO3/c14-10-7-4-8-11(12(10)13(15)16)17-9-5-2-1-3-6-9/h1-8,15-16H
InChIKey
APDIBTAEVRXEAA-UHFFFAOYSA-N
Synonyms
2-FLUORO-6-PHENOXYPHENYLBORONIC ACID
(2-Fluoro-6-phenoxyphenyl)boronic acid
MFCD11856031
(2-fluoro-6-phenoxy-phenyl)boronic Acid
(2-Fluoro-6-phenoxyphenyl)boronicacid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.74
TPSA
49.69
LogP / Solubility
WLOGP
1.3
MLOGP
1.15
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-3.21
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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