[email protected]
CAS 115853-74-2 6′-Dimethyl-4′-(N-succinimidyloxycarbonyl)phenyl-10-methyl-acridinium-9-carboxylate methosulfate (DMAE-NHS) molecular structure lightbox
CAS RN: 115853-74-2

6′-Dimethyl-4′-(N-succinimidyloxycarbonyl)phenyl-10-methyl-acridinium-9-carboxylate methosulfate (DMAE-NHS)

Product Availability

Choose a grade to view its available package options.

2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260605 25mg In stock Shanghai Inquiry
Batchno.20250417 5mg In stock Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS115853-74-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

115853-74-2 / [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;methyl sulfate

ME-DMAE-NHS | 6'-Dimethyl-4'-(N-succinimidyloxycarbonyl)phenyl-10-methyl-acridinium-9-carboxylate methosulfate (DMAE-NHS) | [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;methyl sulfate

Standard CAS: 115853-74-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115853-74-2
Multi CAS
Yes
Molecular Formula
C29H26N2O10S
Molecular Weight
594.600000
Exact Mass
594.130816
SMILES
CC1=CC(=CC(=C1OC(=O)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C)C)C(=O)ON5C(=O)CCC5=O.COS(=O)(=O)[O-]
InChI
InChI=1S/C28H23N2O6.CH4O4S/c1-16-14-18(27(33)36-30-23(31)12-13-24(30)32)15-17(2)26(16)35-28(34)25-19-8-4-6-10-21(19)29(3)22-11-7-5-9-20(22)25;1-5-6(2,3)4/h4-11,14-15H,12-13H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
YFWUSGGASJSGPZ-UHFFFAOYSA-M
Synonyms
ME-DMAE-NHS 6'-Dimethyl-4'-(N-succinimidyloxycarbonyl)phenyl-10-methyl-acridinium-9-carboxylate methosulfate (DMAE-NHS) [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;methyl sulfate 9-((4-(((2,5-Dioxopyrrolidin-1-yl)oxy)carbonyl)-2,6-dimethylphenoxy)carbonyl)-10-methylacridin-10-ium methyl sulfate SCHEMBL7123850

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
20
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
10
Molar refractivity
146.71
TPSA
160.29

LogP / Solubility

WLOGP
2.97
MLOGP
2.66
XLogP3
2.97
Consensus LogP
2.87
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Customers Also Viewed

Get In Touch

Contact Us