CAS RN: 1256359-03-1
2-Benzyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
- Product code: SSC-030455
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1256359-03-1 / 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Basic Information
CAS
1256359-03-1
Multi CAS
No
Molecular Formula
C18H22BNO3
Molecular Weight
311.200000
Exact Mass
311.169274
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-11-20-16(12-15)21-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKey
ZUTVWJSOONXWSV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
90.73
TPSA
40.58
LogP / Solubility
WLOGP
2.96
MLOGP
2.62
XLogP3
2.96
Consensus LogP
2.85
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
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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![CAS 1256359-08-6 N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]butan-1-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256359-08-6.gif)
