![CAS 540752-87-2 3-[4-(N-Boc)piperazin-1-yl]phenylboronic acid pinacol ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/540752-87-2.gif)
CAS RN: 540752-87-2
3-[4-(N-Boc)piperazin-1-yl]phenylboronic acid pinacol ester
- Product code: SSC-161609
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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
540752-87-2 / tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
Basic Information
CAS
540752-87-2
Multi CAS
Yes
Molecular Formula
BC21H33N2O4
Molecular Weight
388.300000
Exact Mass
388.253338
InChI
InChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-13-11-23(12-14-24)17-10-8-9-16(15-17)22-27-20(4,5)21(6,7)28-22/h8-10,15H,11-14H2,1-7H3
InChIKey
RJUYJGNYCCEDAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
112.18
TPSA
51.24
LogP / Solubility
WLOGP
3.04
MLOGP
2.7
XLogP3
3.04
Consensus LogP
2.93
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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
Yes
Log Kp (skin permeation)
-2.93
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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