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CAS 263897-19-4 2-CHLORO-5-(4-ETHYL-PIPERAZINE-1-SULFONYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 263897-19-4

2-CHLORO-5-(4-ETHYL-PIPERAZINE-1-SULFONYL)-BENZOIC ACID

  • Product code: SSC-123877
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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 263897-19-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

263897-19-4 / 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid

Standard CAS: 263897-19-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
263897-19-4
Multi CAS
No
Molecular Formula
C13H17ClN2O4S
Molecular Weight
332.800000
Exact Mass
332.059756
SMILES
CCN1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C13H17ClN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)10-3-4-12(14)11(9-10)13(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKey
FJDYPIZFPSVWCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.28
TPSA
77.92

LogP / Solubility

WLOGP
1.36
MLOGP
1.22
XLogP3
-0.9
Consensus LogP
0.56
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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