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CAS 6276-04-6 1-IODO-3,5-DINITROBENZENE molecular structure lightbox
CAS RN: 6276-04-6

1-IODO-3,5-DINITROBENZENE

  • Product code: SSC-172084
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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 6276-04-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

6276-04-6 / 1-iodo-3,5-dinitrobenzene

Standard CAS: 6276-04-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6276-04-6
Multi CAS
Yes
Molecular Formula
C6H3In2O4
Molecular Weight
294.000000
Exact Mass
293.913750
InChI
InChI=1S/C6H3IN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H
InChIKey
AISNAASNOWRWIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.47
TPSA
86.28

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-3.02

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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