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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1072951-62-2 / [3-[(3-fluorophenyl)methoxy]phenyl]boronic acid
(3-((3-Fluorobenzyl)oxy)phenyl)boronic acid | 3-(3'-Fluorobenzyloxy)phenylboronic acid | [3-[(3-fluorophenyl)methoxy]phenyl]boronic acid
Basic Information
CAS
1072951-62-2
Multi CAS
No
Molecular Formula
C13H12BFO3
Molecular Weight
246.040000
Exact Mass
246.086353
SMILES
B(C1=CC(=CC=C1)OCC2=CC(=CC=C2)F)(O)O
InChI
InChI=1S/C13H12BFO3/c15-12-5-1-3-10(7-12)9-18-13-6-2-4-11(8-13)14(16)17/h1-8,16-17H,9H2
InChIKey
OGVHSTHPCKWLSC-UHFFFAOYSA-N
Synonyms
(3-((3-Fluorobenzyl)oxy)phenyl)boronic acid
3-(3'-Fluorobenzyloxy)phenylboronic acid
[3-[(3-fluorophenyl)methoxy]phenyl]boronic acid
MFCD08276822
{3-[(3-Fluorophenyl)methoxy]phenyl}boronic acid
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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