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CAS 58047-86-2 2,5-dioxopyrrolidin-1-yl) docosanoate molecular structure lightbox
CAS RN: 58047-86-2

2,5-dioxopyrrolidin-1-yl) docosanoate

  • Product code: SSC-166255
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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: 1g
  • 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 58047-86-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

58047-86-2 / (2,5-dioxopyrrolidin-1-yl) docosanoate

Standard CAS: 58047-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58047-86-2
Multi CAS
No
Molecular Formula
C26H47NO4
Molecular Weight
437.700000
Exact Mass
437.350509
InChI
InChI=1S/C26H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-27-24(28)22-23-25(27)29/h2-23H2,1H3
InChIKey
SEDFXWLCOIDQSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.88
Rotatable bonds
21
H-bond acceptors
4
Molar refractivity
125.19
TPSA
63.68

LogP / Solubility

WLOGP
7.42
MLOGP
6.55
XLogP3
9.8
Consensus LogP
7.92
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.12

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
2.5

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