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CAS 773-91-1 5-FLUORO-1-METHYL-1H-INDOLE-2,3-DIONE molecular structure lightbox
CAS RN: 773-91-1

5-FLUORO-1-METHYL-1H-INDOLE-2,3-DIONE

  • Product code: SSC-186773
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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 773-91-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

773-91-1 / 5-fluoro-1-methylindole-2,3-dione

Standard CAS: 773-91-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
773-91-1
Multi CAS
No
Molecular Formula
C9FH6NO2
Molecular Weight
179.150000
Exact Mass
179.038257
InChI
InChI=1S/C9H6FNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
InChIKey
VHJRLOILUKMNEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
Molar refractivity
44.14
TPSA
37.38

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
0.7
Consensus LogP
0.85
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-3.11

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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