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CAS 94514-21-3 5-fluoro-1H-Isoindole-1,3(2H)-dione molecular structure lightbox
CAS RN: 94514-21-3

5-fluoro-1H-Isoindole-1,3(2H)-dione

  • Product code: SSC-209574
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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: ＞97%
  • 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 94514-21-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

94514-21-3 / 5-fluoroisoindole-1,3-dione

Standard CAS: 94514-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94514-21-3
Multi CAS
No
Molecular Formula
C8FH4NO2
Molecular Weight
165.120000
Exact Mass
165.022607
InChI
InChI=1S/C8H4FNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,(H,10,11,12)
InChIKey
DVDRUQOUGHIYCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.2
TPSA
46.17

LogP / Solubility

WLOGP
0.71
MLOGP
0.62
XLogP3
1.3
Consensus LogP
0.88
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
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)
-3.22

Drug-likeness / Medicinal Chemistry

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

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