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CAS 100037-69-2 PIPES sesquisodium salt molecular structure lightbox
CAS RN: 100037-69-2

PIPES sesquisodium salt

  • Product code: SSC-000175
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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: 100g
  • 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 100037-69-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

100037-69-2 / trisodium;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate

100037-69-2 | 1,4-Piperazinediethanesulfonic acid, sodium salt (2:3) | 1,4-Piperazinediethanesulfonic acid sesquisodium salt

Standard CAS: 100037-69-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100037-69-2
Multi CAS
Yes
Molecular Formula
C16H33N4Na3O12S4
Molecular Weight
670.700000
Exact Mass
670.067090
SMILES
C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/2C8H18N2O6S2.3Na/c2*11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;;/h2*1-8H2,(H,11,12,13)(H,14,15,16);;;/q;;3*+1/p-3
InChIKey
FPDACHMSOMILQI-UHFFFAOYSA-K
Synonyms
100037-69-2 1,4-Piperazinediethanesulfonic acid, sodium salt (2:3) 1,4-Piperazinediethanesulfonic acid sesquisodium salt DTXSID50142888 RefChem:73381

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
15
H-bond donors
1
Molar refractivity
125.87
TPSA
238.93

LogP / Solubility

WLOGP
-13.26
MLOGP
-11.61
XLogP3
-13.26
Consensus LogP
-12.71
Log S (ESOL)
5.15
Class (ESOL)
Highly soluble
Log S (Ali)
4.51
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.54
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-16.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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