CAS RN: 947533-86-0
2-Methyl-3-trifluoromethyl-phenylboronic acid(contains varying amounts of Anhydride)
- Product code: SSC-209946
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 |
947533-86-0 / [2-methyl-3-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
947533-86-0
Multi CAS
No
Molecular Formula
BC8F3H8O2
Molecular Weight
203.960000
Exact Mass
204.056944
InChI
InChI=1S/C8H8BF3O2/c1-5-6(8(10,11)12)3-2-4-7(5)9(13)14/h2-4,13-14H,1H3
InChIKey
GCYGREFYJFYOII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.01
TPSA
40.46
LogP / Solubility
WLOGP
0.69
MLOGP
0.61
XLogP3
0.69
Consensus LogP
0.66
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-3.47
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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