CAS RN: 121115-30-8
2,5-dioxo-1-(3-(pyridin-2-yldisulfanyl)propanoyloxy)pyrrolidine-3-sulfonic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250228 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS121115-30-8
- Purity/Analytical Methods: >99.0%
121115-30-8 / 2,5-dioxo-1-[3-(pyridin-2-yldisulfanyl)propanoyloxy]pyrrolidine-3-sulfonic acid
SPDP-sulfo | 2,5-dioxo-1-(3-(pyridin-2-yldisulfanyl)propanoyloxy)pyrrolidine-3-sulfonic acid | 2,5-dioxo-1-[3-(pyridin-2-yldisulfanyl)propanoyloxy]pyrrolidine-3-sulfonic acid
Basic Information
CAS
121115-30-8
Multi CAS
No
Molecular Formula
C12H12N2O7S3
Molecular Weight
392.400000
Exact Mass
391.980664
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCSSC2=CC=CC=N2)S(=O)(=O)O
InChI
InChI=1S/C12H12N2O7S3/c15-10-7-8(24(18,19)20)12(17)14(10)21-11(16)4-6-22-23-9-3-1-2-5-13-9/h1-3,5,8H,4,6-7H2,(H,18,19,20)
InChIKey
MRKXZYGMIDQTPG-UHFFFAOYSA-N
Synonyms
SPDP-sulfo
2,5-dioxo-1-(3-(pyridin-2-yldisulfanyl)propanoyloxy)pyrrolidine-3-sulfonic acid
2,5-dioxo-1-[3-(pyridin-2-yldisulfanyl)propanoyloxy]pyrrolidine-3-sulfonic acid
2,5-dioxo-1-{[3-(pyridin-2-yldisulfanyl)propanoyl]oxy}pyrrolidine-3-sulfonic acid
orb1691899
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
85.07
TPSA
130.94
LogP / Solubility
WLOGP
0.69
MLOGP
0.63
XLogP3
0.2
Consensus LogP
0.51
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.63
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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- Purity/Analytical method: >99.0%
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