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CAS 3416-57-7 Phthalimidoacetone molecular structure lightbox
CAS RN: 3416-57-7

Phthalimidoacetone

  • Product code: SSC-140393
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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: 10g
  • 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 3416-57-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry

3416-57-7 / 2-(2-oxopropyl)isoindole-1,3-dione

Standard CAS: 3416-57-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3416-57-7
Multi CAS
Yes
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
InChI
InChI=1S/C11H9NO3/c1-7(13)6-12-10(14)8-4-2-3-5-9(8)11(12)15/h2-5H,6H2,1H3
InChIKey
STMRGLKPBJVVEG-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
52.49
TPSA
54.45

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
1.1
Consensus LogP
0.91
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-3.34

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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