CAS RN: 1061223-45-7
(4-Fluoro-2-(hydroxyMethyl)phenyl)boronic acid
- Product code: SSC-007937
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 |
1061223-45-7 / [4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
(4-Fluoro-2-(hydroxymethyl)phenyl)boronic acid | 4-Fluoro-2-(hydroxymethyl)phenylboronic acid | [4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
Basic Information
CAS
1061223-45-7
Multi CAS
No
Molecular Formula
C7H8BFO3
Molecular Weight
169.950000
Exact Mass
170.055052
SMILES
B(C1=C(C=C(C=C1)F)CO)(O)O
InChI
InChI=1S/C7H8BFO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3,10-12H,4H2
InChIKey
WDCNOFNVHZOFOW-UHFFFAOYSA-N
Synonyms
(4-Fluoro-2-(hydroxymethyl)phenyl)boronic acid
4-Fluoro-2-(hydroxymethyl)phenylboronic acid
[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
MFCD22205750
4-fluoro-2-hydroxymethylphenylboronic acid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
42.15
TPSA
60.69
LogP / Solubility
WLOGP
-1
MLOGP
-0.89
XLogP3
-1
Consensus LogP
-0.96
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.17
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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