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CAS 58431-91-7 3-[bis(2-hydroxyethyl)amino]propanesulphonic acid molecular structure lightbox
CAS RN: 58431-91-7

3-[bis(2-hydroxyethyl)amino]propanesulphonic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260611 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS58431-91-7
  • Purity/Analytical Methods: >99.0%
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58431-91-7 / 3-[bis(2-hydroxyethyl)amino]propane-1-sulfonic acid

Standard CAS: 58431-91-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58431-91-7
Multi CAS
Yes
Molecular Formula
C7H17NO5S
Molecular Weight
227.280000
Exact Mass
227.082744
InChI
InChI=1S/C7H17NO5S/c9-5-3-8(4-6-10)2-1-7-14(11,12)13/h9-10H,1-7H2,(H,11,12,13)
InChIKey
PDFGVCYGRLLUDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
51.64
TPSA
98.07

LogP / Solubility

WLOGP
-1.45
MLOGP
-1.27
XLogP3
-4.1
Consensus LogP
-2.27
Log S (ESOL)
0.19
Class (ESOL)
Highly soluble
Log S (Ali)
-0.38
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very 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)
-5.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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