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CAS 861398-06-3 2,6-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[1,2-b:4,5-b’]dithiophene molecular structure lightbox
CAS RN: 861398-06-3

2,6-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[1,2-b:4,5-b’]dithiophene

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251224 100mg In stock Shanghai Inquiry
Batchno.20250308 1g In stock Shanghai Inquiry
Batchno.20260314 250mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250504 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-195010
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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: ≥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 861398-06-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

861398-06-3 / 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3,2-dioxaborolane

Standard CAS: 861398-06-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
861398-06-3
Multi CAS
No
Molecular Formula
B2C22H28O4S2
Molecular Weight
442.200000
Exact Mass
442.161512
InChI
InChI=1S/C22H28B2O4S2/c1-19(2)20(3,4)26-23(25-19)17-11-13-9-16-14(10-15(13)29-17)12-18(30-16)24-27-21(5,6)22(7,8)28-24/h9-12H,1-8H3
InChIKey
NTSDQKBGUDHDGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
128.64
TPSA
36.92

LogP / Solubility

WLOGP
4.71
MLOGP
4.18
XLogP3
4.71
Consensus LogP
4.53
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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