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CAS 444579-39-9 4,7-Bis(5-broMo-4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole molecular structure lightbox
CAS RN: 444579-39-9

4,7-Bis(5-broMo-4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole

Product Availability

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8 package records7 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251122 100mg In stock Inquiry
Batchno.20250603 1g In stock Inquiry
Batchno.20250804 250mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250108 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260406 100mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20251012 1g In stock Shanghai Inquiry
Batchno.20260204 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20251105 5g In stock Shanghai Inquiry
  • Product code: SSC-152466
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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: 0.25g
  • Available purity: ＞97%
  • 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 444579-39-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry

444579-39-9 / 4,7-bis(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

Standard CAS: 444579-39-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
444579-39-9
Multi CAS
Yes
Molecular Formula
C26H30BR2N2S3
Molecular Weight
626.500000
Exact Mass
625.991740
InChI
InChI=1S/C26H30Br2N2S3/c1-3-5-7-9-11-17-15-21(31-25(17)27)19-13-14-20(24-23(19)29-33-30-24)22-16-18(26(28)32-22)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKey
NEMDYXXOEXNCJZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
19
Fraction Csp3
0.46
Rotatable bonds
12
H-bond acceptors
5
Molar refractivity
155.13
TPSA
25.78

LogP / Solubility

WLOGP
10.92
MLOGP
9.66
XLogP3
12.5
Consensus LogP
11.03
Log S (ESOL)
-10.24
Class (ESOL)
Insoluble
Log S (Ali)
-12.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.21

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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