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CAS 1408057-91-9 PC Mal-NHS carbonate ester molecular structure lightbox
CAS RN: 1408057-91-9

PC Mal-NHS carbonate ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250411 5mg In stock Shanghai Inquiry
  • Product code: SSC-051294
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1408057-91-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1408057-91-9 / (2,5-dioxopyrrolidin-1-yl) 1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl carbonate

Standard CAS: 1408057-91-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1408057-91-9
Multi CAS
No
Molecular Formula
C24H26N4O12
Molecular Weight
562.500000
Exact Mass
562.154722
SMILES
CC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)NCCN2C(=O)C=CC2=O)OC)OC(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C24H26N4O12/c1-14(39-24(34)40-27-22(32)7-8-23(27)33)15-12-17(37-2)18(13-16(15)28(35)36)38-11-3-4-19(29)25-9-10-26-20(30)5-6-21(26)31/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,25,29)
InChIKey
YDJBJIRRIMMTEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
13
H-bond acceptors
12
H-bond donors
1
Molar refractivity
130.32
TPSA
200.99

LogP / Solubility

WLOGP
1.08
MLOGP
1
XLogP3
0.2
Consensus LogP
0.76
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.38

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

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