CAS RN: 1313738-80-5
1-benzyl-1,2,5,6-tetrahydropyridin-3-ylboronic acid pinacol ester
- Product code: SSC-038195
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 | Beijing | Inquiry |
1313738-80-5 / 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
Basic Information
CAS
1313738-80-5
Multi CAS
No
Molecular Formula
C18H26BNO2
Molecular Weight
299.200000
Exact Mass
299.205659
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCCN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C18H26BNO2/c1-17(2)18(3,4)22-19(21-17)16-11-8-12-20(14-16)13-15-9-6-5-7-10-15/h5-7,9-11H,8,12-14H2,1-4H3
InChIKey
UGTKSTXDPAFDOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
90.5
TPSA
21.7
LogP / Solubility
WLOGP
3.45
MLOGP
3.05
XLogP3
3.45
Consensus LogP
3.32
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
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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