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CAS 2591-16-4 6-Benzothiazolol,2-chloro-(7CI,9CI) molecular structure lightbox
CAS RN: 2591-16-4

6-Benzothiazolol,2-chloro-(7CI,9CI)

  • Product code: SSC-122578
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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 2591-16-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2591-16-4 / 2-chloro-1,3-benzothiazol-6-ol

Standard CAS: 2591-16-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2591-16-4
Multi CAS
No
Molecular Formula
C7H4ClNOS
Molecular Weight
185.630000
Exact Mass
184.970213
SMILES
C1=CC2=C(C=C1O)SC(=N2)Cl
InChI
InChI=1S/C7H4ClNOS/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3,10H
InChIKey
DCQROWYFLXIWEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.29
TPSA
33.12

LogP / Solubility

WLOGP
2.66
MLOGP
2.33
XLogP3
3.2
Consensus LogP
2.73
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-1.97

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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