CAS RN: 1193111-37-3
1-(2,5-Dioxopyrrolidin-1-yloxy)-4-((5-nitropyridin-2-yl)disulfanyl)-1-oxobutane-2-sulfonic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250612 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS1193111-37-3
- Purity/Analytical Methods: >99.0%
1193111-37-3 / 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[(5-nitro-2-pyridinyl)disulfanyl]-1-oxobutane-2-sulfonic acid
Sulfo-SNPB | 1-(2,5-dioxopyrrolidin-1-yloxy)-4-((5-nitropyridin-2-yl)disulfanyl)-1-oxobutane-2-sulfonic acid | 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[(5-nitropyridin-2-yl)disulfanyl]-1-oxobutane-2-sulfonic acid
Basic Information
CAS
1193111-37-3
Multi CAS
No
Molecular Formula
C13H13N3O9S3
Molecular Weight
451.500000
Exact Mass
450.981393
SMILES
C1CC(=O)N(C1=O)OC(=O)C(CCSSC2=NC=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C13H13N3O9S3/c17-11-3-4-12(18)15(11)25-13(19)9(28(22,23)24)5-6-26-27-10-2-1-8(7-14-10)16(20)21/h1-2,7,9H,3-6H2,(H,22,23,24)
InChIKey
LWDVHPVQKVSTGZ-UHFFFAOYSA-N
Synonyms
Sulfo-SNPB
1-(2,5-dioxopyrrolidin-1-yloxy)-4-((5-nitropyridin-2-yl)disulfanyl)-1-oxobutane-2-sulfonic acid
1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[(5-nitropyridin-2-yl)disulfanyl]-1-oxobutane-2-sulfonic acid
orb1987705
SCHEMBL1120226
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
1
Molar refractivity
96.34
TPSA
174.08
LogP / Solubility
WLOGP
0.98
MLOGP
0.9
XLogP3
-0.1
Consensus LogP
0.59
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
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)
-4.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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