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CAS 100704-34-5 2-Iodo-6-nitroaniline molecular structure lightbox
CAS RN: 100704-34-5

2-Iodo-6-nitroaniline

  • Product code: SSC-001383
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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: 5g
  • 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 100704-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

100704-34-5 / 2-iodo-6-nitroaniline

2-Iodo-6-nitroaniline | 2-iodo-6-nitro-aniline | MFCD12028713

Standard CAS: 100704-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100704-34-5
Multi CAS
No
Molecular Formula
C6H5IN2O2
Molecular Weight
264.020000
Exact Mass
263.939570
SMILES
C1=CC(=C(C(=C1)I)N)[N+](=O)[O-]
InChI
InChI=1S/C6H5IN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2
InChIKey
XARDPQJTCVUKGC-UHFFFAOYSA-N
Synonyms
2-Iodo-6-nitroaniline 2-iodo-6-nitro-aniline MFCD12028713 SCHEMBL11520510 SCHEMBL28362510

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.23
TPSA
69.16

LogP / Solubility

WLOGP
1.78
MLOGP
1.58
XLogP3
2.3
Consensus LogP
1.89
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-3.07

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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