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CAS 260267-07-0 5,6-Difluoro-1H-indole-3-carboxaldehyde molecular structure lightbox
CAS RN: 260267-07-0

5,6-Difluoro-1H-indole-3-carboxaldehyde

  • Product code: SSC-122845
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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 260267-07-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

260267-07-0 / 5,6-difluoro-1H-indole-3-carbaldehyde

Standard CAS: 260267-07-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
260267-07-0
Multi CAS
No
Molecular Formula
C9H5F2NO
Molecular Weight
181.140000
Exact Mass
181.033920
SMILES
C1=C2C(=CC(=C1F)F)NC=C2C=O
InChI
InChI=1S/C9H5F2NO/c10-7-1-6-5(4-13)3-12-9(6)2-8(7)11/h1-4,12H
InChIKey
JVFNNILBFBSJLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.6
TPSA
32.86

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
1.7
Consensus LogP
1.98
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.22

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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