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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1029438-36-5 / [4-(3-fluorophenoxy)phenyl]boronic acid
(4-(3-Fluorophenoxy)phenyl)boronic acid | 4-(3-FLUOROPHENOXY)PHENYLBORONIC ACID | [4-(3-fluorophenoxy)phenyl]boronic acid
Basic Information
CAS
1029438-36-5
Multi CAS
No
Molecular Formula
C12H10BFO3
Molecular Weight
232.020000
Exact Mass
232.070703
SMILES
B(C1=CC=C(C=C1)OC2=CC(=CC=C2)F)(O)O
InChI
InChI=1S/C12H10BFO3/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8,15-16H
InChIKey
GJKLNXCGVYJBRK-UHFFFAOYSA-N
Synonyms
(4-(3-Fluorophenoxy)phenyl)boronic acid
4-(3-FLUOROPHENOXY)PHENYLBORONIC ACID
[4-(3-fluorophenoxy)phenyl]boronic acid
MFCD14636485
(4-(3-Fluorophenoxy)phenyl)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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