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CAS 25745-12-4 2,4,6-TRICHLORO-1,3-BENZOTHIAZOLE molecular structure lightbox
CAS RN: 25745-12-4

2,4,6-TRICHLORO-1,3-BENZOTHIAZOLE

  • Product code: SSC-122236
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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 25745-12-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

25745-12-4 / 2,4,6-trichloro-1,3-benzothiazole

Standard CAS: 25745-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25745-12-4
Multi CAS
No
Molecular Formula
C7H2Cl3NS
Molecular Weight
238.500000
Exact Mass
236.897353
SMILES
C1=C(C=C(C2=C1SC(=N2)Cl)Cl)Cl
InChI
InChI=1S/C7H2Cl3NS/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H
InChIKey
VTCQHPHTMWSXKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
54.65
TPSA
12.89

LogP / Solubility

WLOGP
4.26
MLOGP
3.75
XLogP3
4.7
Consensus LogP
4.24
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.15

Drug-likeness / Medicinal Chemistry

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

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