![CAS 2365173-53-9 8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2365173-53-9.gif)
CAS RN: 2365173-53-9
8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene]-, 1,1-dimethylethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250903 | 100mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2365173-53-9
- Purity/Analytical Methods: >99.0%
2365173-53-9 / tert-butyl 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
Basic Information
CAS
2365173-53-9
Multi CAS
No
Molecular Formula
C19H32BNO4
Molecular Weight
349.300000
Exact Mass
349.242439
SMILES
B1(OC(C(O1)(C)C)(C)C)C=C2CC3CCC(C2)N3C(=O)OC(C)(C)C
InChI
InChI=1S/C19H32BNO4/c1-17(2,3)23-16(22)21-14-8-9-15(21)11-13(10-14)12-20-24-18(4,5)19(6,7)25-20/h12,14-15H,8-11H2,1-7H3
InChIKey
JPEHIYFQBVVDEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.84
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
98.28
TPSA
48
LogP / Solubility
WLOGP
4.11
MLOGP
3.63
XLogP3
4.11
Consensus LogP
3.95
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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