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CAS 20712-07-6 5-Bromo-benzo[c]isothiazole molecular structure lightbox
CAS RN: 20712-07-6

5-Bromo-benzo[c]isothiazole

  • Product code: SSC-097534
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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 20712-07-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

20712-07-6 / 5-bromo-2,1-benzothiazole

Standard CAS: 20712-07-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20712-07-6
Multi CAS
No
Molecular Formula
C7H4BrNS
Molecular Weight
214.080000
Exact Mass
212.924780
SMILES
C1=CC2=NSC=C2C=C1Br
InChI
InChI=1S/C7H4BrNS/c8-6-1-2-7-5(3-6)4-10-9-7/h1-4H
InChIKey
OZRILMBPXSZJAR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
47.32
TPSA
12.89

LogP / Solubility

WLOGP
3.06
MLOGP
2.69
XLogP3
3
Consensus LogP
2.92
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

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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