![CAS 1349171-28-3 2-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1349171-28-3.gif)
CAS RN: 1349171-28-3
2-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
- Product code: SSC-042751
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 | Hong Kong | Inquiry |
1349171-28-3 / 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
Basic Information
CAS
1349171-28-3
Multi CAS
No
Molecular Formula
C17H20BNO2
Molecular Weight
281.200000
Exact Mass
281.158709
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C3=CC=CC=N3
InChI
InChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)14-10-6-5-9-13(14)15-11-7-8-12-19-15/h5-12H,1-4H3
InChIKey
SQOVXXHEUULZCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
85.39
TPSA
31.35
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
3.05
Consensus LogP
2.93
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
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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