![CAS 2095495-27-3 tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2095495-27-3.png)
CAS RN: 2095495-27-3
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
- Product code: SSC-099361
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
2095495-27-3 / tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
Basic Information
CAS
2095495-27-3
Multi CAS
No
Molecular Formula
C17H30BNO4
Molecular Weight
323.200000
Exact Mass
323.226789
SMILES
B1(OC(C(O1)(C)C)(C)C)C23CCN(CC2C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H30BNO4/c1-14(2,3)21-13(20)19-9-8-17(10-12(17)11-19)18-22-15(4,5)16(6,7)23-18/h12H,8-11H2,1-7H3
InChIKey
GBFVHJWDNSZUNB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.94
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
89.31
TPSA
48
LogP / Solubility
WLOGP
3.48
MLOGP
3.08
XLogP3
3.48
Consensus LogP
3.35
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
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
3.5
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