[email protected]
CAS 215312-86-0 Sulfo-EMCS molecular structure lightbox
CAS RN: 215312-86-0

Sulfo-EMCS

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260323 10mg / 25mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTU0122
  • Purity/Analytical Methods: >95.0%(HPLC)
GET A QUOTE

215312-86-0 / sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

Standard CAS: 215312-86-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215312-86-0
Multi CAS
No
Molecular Formula
C14H15N2NaO9S
Molecular Weight
410.330000
Exact Mass
410.039596
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCCCCN2C(=O)C=CC2=O)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C14H16N2O9S.Na/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24;/h5-6,9H,1-4,7-8H2,(H,22,23,24);/q;+1/p-1
InChIKey
MIDXXTLMKGZDPV-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
9
Molar refractivity
80.38
TPSA
158.26

LogP / Solubility

WLOGP
-4.39
MLOGP
-3.84
XLogP3
-4.39
Consensus LogP
-4.21
Log S (ESOL)
0.91
Class (ESOL)
Highly soluble
Log S (Ali)
0.25
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.36
Class (SILICOS-IT)
Highly 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)
-8.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us