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CAS 5097-44-9 4-chloro-1,2,5-thiadiazole-3-carboxylic acid molecular structure lightbox
CAS RN: 5097-44-9

4-chloro-1,2,5-thiadiazole-3-carboxylic acid

  • Product code: SSC-157719
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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 5097-44-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

5097-44-9 / 4-chloro-1,2,5-thiadiazole-3-carboxylic acid

Standard CAS: 5097-44-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5097-44-9
Multi CAS
No
Molecular Formula
C3HCLN2O2S
Molecular Weight
164.570000
Exact Mass
163.944726
InChI
InChI=1S/C3HClN2O2S/c4-2-1(3(7)8)5-9-6-2/h(H,7,8)
InChIKey
PLGQIVGJYCVJSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
31.88
TPSA
63.08

LogP / Solubility

WLOGP
0.89
MLOGP
0.78
XLogP3
1.2
Consensus LogP
0.96
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

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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