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CAS 885588-03-4 3-(2-fluoro-4-iodophenylaMino)isonicotinic acid molecular structure lightbox
CAS RN: 885588-03-4

3-(2-fluoro-4-iodophenylaMino)isonicotinic acid

  • Product code: SSC-199648
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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: 0.25g
  • 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 885588-03-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

885588-03-4 / 3-(2-fluoro-4-iodoanilino)pyridine-4-carboxylic acid

Standard CAS: 885588-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885588-03-4
Multi CAS
No
Molecular Formula
C12FH8In2O2
Molecular Weight
358.110000
Exact Mass
357.961450
InChI
InChI=1S/C12H8FIN2O2/c13-9-5-7(14)1-2-10(9)16-11-6-15-4-3-8(11)12(17)18/h1-6,16H,(H,17,18)
InChIKey
LKJJUICFLVYDJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.6
TPSA
62.22

LogP / Solubility

WLOGP
3.27
MLOGP
2.89
XLogP3
3.2
Consensus LogP
3.12
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58

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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