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CAS 35572-79-3 4-IODO-2,6-DINITROTOLUENE molecular structure lightbox
CAS RN: 35572-79-3

4-IODO-2,6-DINITROTOLUENE

  • Product code: SSC-142586
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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 35572-79-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

35572-79-3 / 5-chloro-2-methyl-1,3-dinitrobenzene

Standard CAS: 35572-79-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35572-79-3
Multi CAS
Yes
Molecular Formula
C7H5CLN2O4
Molecular Weight
216.580000
Exact Mass
215.993784
InChI
InChI=1S/C7H5ClN2O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,1H3
InChIKey
KEPIENQOWOJEBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.5
TPSA
86.28

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.29

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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