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CAS 1427358-21-1 6-Fluoro-1H-indole-5-carbonitrile molecular structure lightbox
CAS RN: 1427358-21-1

6-Fluoro-1H-indole-5-carbonitrile

  • Product code: SSC-053615
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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 1427358-21-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1427358-21-1 / 6-fluoro-1H-indole-5-carbonitrile

Standard CAS: 1427358-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1427358-21-1
Multi CAS
No
Molecular Formula
C9H5FN2
Molecular Weight
160.150000
Exact Mass
160.043676
SMILES
C1=CNC2=CC(=C(C=C21)C#N)F
InChI
InChI=1S/C9H5FN2/c10-8-4-9-6(1-2-12-9)3-7(8)5-11/h1-4,12H
InChIKey
HITOEBXXXWHQOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.97
TPSA
39.58

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
1.9
Consensus LogP
2
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

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

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