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CAS 3589-45-5 N-(2-CYANOETHYL)-PHTHALIMIDE molecular structure lightbox
CAS RN: 3589-45-5

N-(2-CYANOETHYL)-PHTHALIMIDE

  • Product code: SSC-142968
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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: 5g
  • 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 3589-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

3589-45-5 / 3-(1,3-dioxoisoindol-2-yl)propanenitrile

Standard CAS: 3589-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3589-45-5
Multi CAS
No
Molecular Formula
C11H8N2O2
Molecular Weight
200.190000
Exact Mass
200.058578
InChI
InChI=1S/C11H8N2O2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,7H2
InChIKey
LOOWMCWVRNEZLZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.04
TPSA
61.17

LogP / Solubility

WLOGP
1.2
MLOGP
1.05
XLogP3
1.2
Consensus LogP
1.15
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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