CAS RN: 2088638-48-4
3-(Hydroxymethyl)-5-(trifluoromethyl)phenylboronic acid
- Product code: SSC-098155
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 | Shenzhen | Inquiry |
2088638-48-4 / [3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
2088638-48-4
Multi CAS
No
Molecular Formula
C8H8BF3O3
Molecular Weight
219.960000
Exact Mass
220.051859
SMILES
B(C1=CC(=CC(=C1)C(F)(F)F)CO)(O)O
InChI
InChI=1S/C8H8BF3O3/c10-8(11,12)6-1-5(4-13)2-7(3-6)9(14)15/h1-3,13-15H,4H2
InChIKey
SHVUAYRUNPNLBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
47.19
TPSA
60.69
LogP / Solubility
WLOGP
-0.12
MLOGP
-0.11
XLogP3
-0.12
Consensus LogP
-0.12
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
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)
-4.15
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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