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CAS 5398-69-6 2-iodo-3-nitro-benzoic acid molecular structure lightbox
CAS RN: 5398-69-6

2-iodo-3-nitro-benzoic acid

  • Product code: SSC-161429
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5398-69-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 3 In Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry
10g >95% 0 Out of Stock Shanghai Inquiry
25g >95% 0 Out of Stock Hong Kong Inquiry

5398-69-6 / 2-iodo-3-nitrobenzoic acid

Standard CAS: 5398-69-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5398-69-6
Multi CAS
Yes
Molecular Formula
C7H4InO4
Molecular Weight
293.020000
Exact Mass
292.918510
InChI
InChI=1S/C7H4INO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
InChIKey
XWOGTRRVKVPJSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.77
TPSA
80.44

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

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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