![CAS 2304634-91-9 1-Azetidinecarboxylic acid, 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2304634-91-9.gif)
CAS RN: 2304634-91-9
1-Azetidinecarboxylic acid, 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-, 1,1-dimethylethyl ester
- Product code: SSC-111922
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 |
2304634-91-9 / tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate
Basic Information
CAS
2304634-91-9
Multi CAS
No
Molecular Formula
C17H28BN3O4
Molecular Weight
349.200000
Exact Mass
349.217287
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=NN2C3CN(C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H28BN3O4/c1-15(2,3)23-14(22)20-10-12(11-20)21-13(8-9-19-21)18-24-16(4,5)17(6,7)25-18/h8-9,12H,10-11H2,1-7H3
InChIKey
OIETZNNVDLWCNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.76
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
94.79
TPSA
65.82
LogP / Solubility
WLOGP
1.97
MLOGP
1.76
XLogP3
1.97
Consensus LogP
1.9
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-3.45
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 2304635-01-4 {5-fluoro-1-[tris(propan-2-yl)silyl]-1H-indol-4-yl}boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB83121700.gif)
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