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CAS 1293389-29-3 5,6-Difluoro-4,7-diiodo-2,1,3-benzothiadiazole molecular structure lightbox
CAS RN: 1293389-29-3

5,6-Difluoro-4,7-diiodo-2,1,3-benzothiadiazole

  • Product code: SSC-036417
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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 1293389-29-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1293389-29-3 / 5,6-difluoro-4,7-diiodo-2,1,3-benzothiadiazole

Standard CAS: 1293389-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1293389-29-3
Multi CAS
No
Molecular Formula
C6F2I2N2S
Molecular Weight
423.950000
Exact Mass
423.783970
SMILES
C1(=C(C2=NSN=C2C(=C1F)I)I)F
InChI
InChI=1S/C6F2I2N2S/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6
InChIKey
WLNFHSOQOLOFQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
H-bond acceptors
3
Molar refractivity
62.76
TPSA
25.78

LogP / Solubility

WLOGP
3.18
MLOGP
2.82
XLogP3
3.3
Consensus LogP
3.1
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05

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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