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CAS 116529-49-8 2,4-Diiodo-6-nitro-phenylamine molecular structure lightbox
CAS RN: 116529-49-8

2,4-Diiodo-6-nitro-phenylamine

Product Availability

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260124 100mg Out of stock Inquiry
Batchno.20251209 250mg Out of stock Inquiry
Batchno.20260310 50mg Out of stock Inquiry
Batchno.20250405 5g Out of stock Inquiry
  • Product code: SSC-016506
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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 116529-49-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116529-49-8 / 2,4-diiodo-6-nitroaniline

2,4-diiodo-6-nitroaniline | MFCD03931845 | 2,4-diiodo-6-nitro-aniline

Standard CAS: 116529-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116529-49-8
Multi CAS
No
Molecular Formula
C6H4I2N2O2
Molecular Weight
389.920000
Exact Mass
389.836220
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)I)I
InChI
InChI=1S/C6H4I2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2
InChIKey
MVWFXGGTHGLHSU-UHFFFAOYSA-N
Synonyms
2,4-diiodo-6-nitroaniline MFCD03931845 2,4-diiodo-6-nitro-aniline SCHEMBL11749582 REA52949

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.94
TPSA
69.16

LogP / Solubility

WLOGP
2.39
MLOGP
2.12
XLogP3
2.9
Consensus LogP
2.47
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

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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