CAS RN: 129431-12-5
Mpa(Trt)-OSu
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-036453
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
129431-12-5 / (2,5-dioxopyrrolidin-1-yl) 3-tritylsulfanylpropanoate
Basic Information
CAS
129431-12-5
Multi CAS
No
Molecular Formula
C26H23NO4S
Molecular Weight
445.500000
Exact Mass
445.134779
SMILES
C1CC(=O)N(C1=O)OC(=O)CCSC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C26H23NO4S/c28-23-16-17-24(29)27(23)31-25(30)18-19-32-26(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15H,16-19H2
InChIKey
KLOAPUSZAUJNRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
123.46
TPSA
63.68
LogP / Solubility
WLOGP
4.71
MLOGP
4.17
XLogP3
4.5
Consensus LogP
4.46
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.09
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
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