CAS RN: 850864-60-7
2-Benzyloxy-5-(trifluoromethyl)pyridine-3-boronic acid
- Product code: SSC-193119
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 |
850864-60-7 / [2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid
Basic Information
CAS
850864-60-7
Multi CAS
No
Molecular Formula
BC13F3H11NO3
Molecular Weight
297.040000
Exact Mass
297.078408
InChI
InChI=1S/C13H11BF3NO3/c15-13(16,17)10-6-11(14(19)20)12(18-7-10)21-8-9-4-2-1-3-5-9/h1-7,19-20H,8H2
InChIKey
OYAUWZJANZRGQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.84
TPSA
62.58
LogP / Solubility
WLOGP
1.36
MLOGP
1.21
XLogP3
1.36
Consensus LogP
1.31
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-3.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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