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CAS 1193111-73-7 2-(Dimethylamino)-4-(2-pyridinyldithio)butanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester molecular structure lightbox
CAS RN: 1193111-73-7

2-(Dimethylamino)-4-(2-pyridinyldithio)butanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250316 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1193111-73-7
  • Purity/Analytical Methods: >99.0%
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1193111-73-7 / (2,5-dioxopyrrolidin-1-yl) 2-(dimethylamino)-4-(pyridin-2-yldisulfanyl)butanoate

Dimethylamine-SPDB | 2,5-dioxopyrrolidin-1-yl 2-(dimethylamino)-4-(pyridin-2-yldisulfanyl)butanoate | (2,5-dioxopyrrolidin-1-yl) 2-(dimethylamino)-4-(pyridin-2-yldisulfanyl)butanoate

Standard CAS: 1193111-73-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1193111-73-7
Multi CAS
No
Molecular Formula
C15H19N3O4S2
Molecular Weight
369.500000
Exact Mass
369.081698
SMILES
CN(C)C(CCSSC1=CC=CC=N1)C(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C15H19N3O4S2/c1-17(2)11(8-10-23-24-12-5-3-4-9-16-12)15(21)22-18-13(19)6-7-14(18)20/h3-5,9,11H,6-8,10H2,1-2H3
InChIKey
DVABDPJDROOSBH-UHFFFAOYSA-N
Synonyms
Dimethylamine-SPDB 2,5-dioxopyrrolidin-1-yl 2-(dimethylamino)-4-(pyridin-2-yldisulfanyl)butanoate (2,5-dioxopyrrolidin-1-yl) 2-(dimethylamino)-4-(pyridin-2-yldisulfanyl)butanoate orb2564777 SCHEMBL4348222

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
91.82
TPSA
79.81

LogP / Solubility

WLOGP
1.75
MLOGP
1.56
XLogP3
1.2
Consensus LogP
1.5
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
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)
-3.73

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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