![CAS 1073354-42-3 4-[3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDIN-2-YL]-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1073354-42-3.gif)
CAS RN: 1073354-42-3
4-[3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDIN-2-YL]-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-008908
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
1073354-42-3 / tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
tert-Butyl 4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate | Tert-Butyl 4-[3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridin-2-Yl]Piperazine-1-Carboxylate | MFCD07781131
Basic Information
CAS
1073354-42-3
Multi CAS
Yes
Molecular Formula
C20H32BN3O4
Molecular Weight
389.300000
Exact Mass
389.248587
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(N=CC=C2)N3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-13-11-23(12-14-24)16-15(9-8-10-22-16)21-27-19(4,5)20(6,7)28-21/h8-10H,11-14H2,1-7H3
InChIKey
XJWOYOCFGJJSHT-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate
Tert-Butyl 4-[3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridin-2-Yl]Piperazine-1-Carboxylate
MFCD07781131
2-(4-BOC-Piperazino)pyridine-3-boronic acid, pinacol ester
2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)pyridine-3-boronic acid pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
109.97
TPSA
64.13
LogP / Solubility
WLOGP
2.44
MLOGP
2.17
XLogP3
2.44
Consensus LogP
2.35
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
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)
-3.36
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
2.5
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![CAS 1073354-59-2 2-[4-(N-Boc)piperazin-1-yl]phenylboronic acid pinacol ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1073354-59-2.gif)
