[email protected]
CAS 117961-21-4 2-(N-Morpholino)ethanesulfonic acid hemisodium salt molecular structure lightbox
CAS RN: 117961-21-4

2-(N-Morpholino)ethanesulfonic acid hemisodium salt

  • Product code: SSC-017812
GET A QUOTE
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: 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 117961-21-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry

117961-21-4 / sodium;2-morpholin-4-ylethanesulfonate;2-morpholin-4-ylethanesulfonic acid

DTXSID60693917 | Sodium 2-(morpholin-4-yl)ethane-1-sulfonate--2-(morpholin-4-yl)ethane-1-sulfonic acid (1/1/1) | RefChem:1098651

Standard CAS: 117961-21-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117961-21-4
Multi CAS
Yes
Molecular Formula
C12H25N2NaO8S2
Molecular Weight
412.500000
Exact Mass
412.095002
SMILES
C1COCCN1CCS(=O)(=O)O.C1COCCN1CCS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/2C6H13NO4S.Na/c2*8-12(9,10)6-3-7-1-4-11-5-2-7;/h2*1-6H2,(H,8,9,10);/q;;+1/p-1
InChIKey
KHQSUKMBWPKXOP-UHFFFAOYSA-M
Synonyms
DTXSID60693917 Sodium 2-(morpholin-4-yl)ethane-1-sulfonate--2-(morpholin-4-yl)ethane-1-sulfonic acid (1/1/1) RefChem:1098651 DTXCID60644666 MES hemisodium salt

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
1
Molar refractivity
85.5
TPSA
136.51

LogP / Solubility

WLOGP
-4.93
MLOGP
-4.31
XLogP3
-4.93
Consensus LogP
-4.72
Log S (ESOL)
1.1
Class (ESOL)
Highly soluble
Log S (Ali)
0.61
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.03
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)
-8.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us