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CAS 84731-71-5 1-(4-amino-3-fluoro-5-iodophenyl)ethan-1-one molecular structure lightbox
CAS RN: 84731-71-5

1-(4-amino-3-fluoro-5-iodophenyl)ethan-1-one

  • Product code: SSC-192291
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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 84731-71-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

84731-71-5 / 1-(4-amino-3-fluoro-5-iodophenyl)ethanone

Standard CAS: 84731-71-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84731-71-5
Multi CAS
No
Molecular Formula
C8FH7InO
Molecular Weight
279.050000
Exact Mass
278.955640
InChI
InChI=1S/C8H7FINO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3
InChIKey
ISEGOHPEBBPFPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.53
TPSA
43.09

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
1.7
Consensus LogP
1.96
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

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

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