[email protected]
CAS 1193111-39-5 Butanoic acid, 4-(2-pyridinyldithio)-2-sulfo-, 1-(2,5-dioxo-1-pyrrolidinyl) ester molecular structure lightbox
CAS RN: 1193111-39-5

Butanoic acid, 4-(2-pyridinyldithio)-2-sulfo-, 1-(2,5-dioxo-1-pyrrolidinyl) ester

Product Availability

Choose a grade to view its available package options.

5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251126 100mg In stock Shanghai Inquiry
Batchno.20250119 10mg In stock Shanghai Inquiry
Batchno.20250517 25mg In stock Shanghai Inquiry
Batchno.20250127 50mg In stock Shanghai Inquiry
Batchno.20250525 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1193111-39-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1193111-39-5 / 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

sulfo-SPDB | 1-(2,5-dioxopyrrolidin-1-yloxy)-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid | Butanoic acid, 4-(2-pyridinyldithio)-2-sulfo-, 1-(2,5-dioxo-1-pyrrolidinyl) ester

Standard CAS: 1193111-39-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1193111-39-5
Multi CAS
No
Molecular Formula
C13H14N2O7S3
Molecular Weight
406.500000
Exact Mass
405.996314
SMILES
C1CC(=O)N(C1=O)OC(=O)C(CCSSC2=CC=CC=N2)S(=O)(=O)O
InChI
InChI=1S/C13H14N2O7S3/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10/h1-3,7,9H,4-6,8H2,(H,19,20,21)
InChIKey
FUHCFUVCWLZEDQ-UHFFFAOYSA-N
Synonyms
sulfo-SPDB 1-(2,5-dioxopyrrolidin-1-yloxy)-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid Butanoic acid, 4-(2-pyridinyldithio)-2-sulfo-, 1-(2,5-dioxo-1-pyrrolidinyl) ester 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid SCHEMBL574827

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
1
Molar refractivity
89.68
TPSA
130.94

LogP / Solubility

WLOGP
1.08
MLOGP
0.97
Consensus LogP
0.68
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.44

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

Customers Also Viewed

Get In Touch

Contact Us