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CAS 22514-58-5 2-BROMO-6-BENZOTHIAZOLECARBOXYLIC ACID molecular structure lightbox
CAS RN: 22514-58-5

2-BROMO-6-BENZOTHIAZOLECARBOXYLIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250218 1g / 5g / 10g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-110091
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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, 5g, 10g
  • 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 22514-58-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

22514-58-5 / 2-bromo-1,3-benzothiazole-6-carboxylic acid

Standard CAS: 22514-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22514-58-5
Multi CAS
No
Molecular Formula
C8H4BrNO2S
Molecular Weight
258.090000
Exact Mass
256.914610
SMILES
C1=CC2=C(C=C1C(=O)O)SC(=N2)Br
InChI
InChI=1S/C8H4BrNO2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H,11,12)
InChIKey
ICKXPLAJDFRFME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.28
TPSA
50.19

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
3.1
Consensus LogP
2.76
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

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