CAS RN: 1245898-82-1
(2-(tert-butoxy)pyridin-3-yl)boronic acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-028571
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
1245898-82-1 / [2-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]boronic acid
Basic Information
CAS
1245898-82-1
Multi CAS
No
Molecular Formula
C9H14BNO3
Molecular Weight
195.030000
Exact Mass
195.106674
SMILES
B(C1=C(N=CC=C1)OC(C)(C)C)(O)O
InChI
InChI=1S/C9H14BNO3/c1-9(2,3)14-8-7(10(12)13)5-4-6-11-8/h4-6,12-13H,1-3H3
InChIKey
HNPJPQRHQRFFOW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.44
TPSA
62.58
LogP / Solubility
WLOGP
-0.06
MLOGP
-0.05
XLogP3
-0.06
Consensus LogP
-0.06
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
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)
-3.95
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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