CAS RN: 52346-13-1
N-Benzoylmeroquinene tert-Butyl 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.20260530 | 200mg | In stock | Shanghai | Inquiry |
- Product code: SSC-159455
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
52346-13-1 / tert-butyl 2-[(3R,4S)-1-benzoyl-3-ethenylpiperidin-4-yl]acetate
Basic Information
CAS
52346-13-1
Multi CAS
Yes
Molecular Formula
C20H27NO3
Molecular Weight
329.400000
Exact Mass
329.199094
InChI
InChI=1S/C20H27NO3/c1-5-15-14-21(19(23)16-9-7-6-8-10-16)12-11-17(15)13-18(22)24-20(2,3)4/h5-10,15,17H,1,11-14H2,2-4H3/t15-,17-/m0/s1
InChIKey
LYFYOJAKMXFONP-RDJZCZTQSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
94.6
TPSA
46.61
LogP / Solubility
WLOGP
3.68
MLOGP
3.26
XLogP3
3.5
Consensus LogP
3.48
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
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)
-2.11
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
3.5
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