![CAS 2101498-92-2 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2101498-92-2.png)
CAS RN: 2101498-92-2
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
- Product code: SSC-099931
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 | Shenzhen | Inquiry |
2101498-92-2 / 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
Basic Information
CAS
2101498-92-2
Multi CAS
No
Molecular Formula
C13H22BNO3
Molecular Weight
251.130000
Exact Mass
251.169274
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCCN(C2)C(=O)C
InChI
InChI=1S/C13H22BNO3/c1-10(16)15-8-6-7-11(9-15)14-17-12(2,3)13(4,5)18-14/h7H,6,8-9H2,1-5H3
InChIKey
VPMRCTHRWVIJIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.77
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
71.04
TPSA
38.77
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately 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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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