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CAS 26649-59-2 2-Benzothiazolecarbonitrile,6-chloro-(8CI,9CI) molecular structure lightbox
CAS RN: 26649-59-2

2-Benzothiazolecarbonitrile,6-chloro-(8CI,9CI)

  • Product code: SSC-124714
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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: ≥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 26649-59-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

26649-59-2 / 6-chloro-1,3-benzothiazole-2-carbonitrile

Standard CAS: 26649-59-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26649-59-2
Multi CAS
No
Molecular Formula
C8H3ClN2S
Molecular Weight
194.640000
Exact Mass
193.970547
SMILES
C1=CC2=C(C=C1Cl)SC(=N2)C#N
InChI
InChI=1S/C8H3ClN2S/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H
InChIKey
RUMVSECOWZNUAR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
Molar refractivity
49.35
TPSA
36.68

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
3.3
Consensus LogP
2.87
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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