CAS RN: 1889221-15-1
(6-Methyl-5-(trifluoromethyl)pyridin-3-yl)boronic acid
- Product code: SSC-088017
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 |
1889221-15-1 / [6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid
Basic Information
CAS
1889221-15-1
Multi CAS
No
Molecular Formula
C7H7BF3NO2
Molecular Weight
204.940000
Exact Mass
205.052193
SMILES
B(C1=CC(=C(N=C1)C)C(F)(F)F)(O)O
InChI
InChI=1S/C7H7BF3NO2/c1-4-6(7(9,10)11)2-5(3-12-4)8(13)14/h2-3,13-14H,1H3
InChIKey
BPTCKBBULUZEIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.8
TPSA
53.35
LogP / Solubility
WLOGP
0.09
MLOGP
0.08
XLogP3
0.09
Consensus LogP
0.09
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
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)
-3.91
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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