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CAS 1957235-91-4 4-((8-Aminooctyl)oxy)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione HCl molecular structure lightbox
CAS RN: 1957235-91-4

4-((8-Aminooctyl)oxy)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione HCl

  • Product code: SSC-092565
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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 1957235-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1957235-91-4 / 4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

Standard CAS: 1957235-91-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1957235-91-4
Multi CAS
No
Molecular Formula
C21H27N3O5
Molecular Weight
401.500000
Exact Mass
401.195071
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCCCCCCCCN
InChI
InChI=1S/C21H27N3O5/c22-12-5-3-1-2-4-6-13-29-16-9-7-8-14-18(16)21(28)24(20(14)27)15-10-11-17(25)23-19(15)26/h7-9,15H,1-6,10-13,22H2,(H,23,25,26)
InChIKey
AIGGDIVRTBLYIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
105.37
TPSA
118.8

LogP / Solubility

WLOGP
1.77
MLOGP
1.58
XLogP3
1.9
Consensus LogP
1.75
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-3.92

Drug-likeness / Medicinal Chemistry

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

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