[email protected]
CAS 2279944-61-3 PC SPDP-NHS carbonate ester molecular structure lightbox
CAS RN: 2279944-61-3

PC SPDP-NHS carbonate ester

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2279944-61-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2279944-61-3 / (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butoxy]phenyl]ethyl carbonate

Standard CAS: 2279944-61-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2279944-61-3
Multi CAS
No
Molecular Formula
C25H28N4O10S2
Molecular Weight
608.600000
Exact Mass
608.124685
SMILES
CC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)NCCSSC2=CC=CC=N2)OC)OC(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C25H28N4O10S2/c1-16(38-25(33)39-28-23(31)8-9-24(28)32)17-14-19(36-2)20(15-18(17)29(34)35)37-12-5-6-21(30)26-11-13-40-41-22-7-3-4-10-27-22/h3-4,7,10,14-16H,5-6,8-9,11-13H2,1-2H3,(H,26,30)
InChIKey
ZFTXYOZPURXCEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
15
H-bond acceptors
13
H-bond donors
1
Molar refractivity
147.01
TPSA
176.5

LogP / Solubility

WLOGP
3.99
MLOGP
3.56
XLogP3
2.4
Consensus LogP
3.32
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.73
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)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Customers Also Viewed

Get In Touch

Contact Us