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CAS 52601-80-6 N,N’,N”-TRI-P-TOSYLDIETHYLENETRIAMINE, DISODIUM SALT molecular structure lightbox
CAS RN: 52601-80-6

N,N’,N”-TRI-P-TOSYLDIETHYLENETRIAMINE, DISODIUM SALT

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Batchno.20250407 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS52601-80-6
  • Purity/Analytical Methods: >99.0%
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52601-80-6 / disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide

Standard CAS: 52601-80-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52601-80-6
Multi CAS
Yes
Molecular Formula
C25H29N3NA2O6S3
Molecular Weight
609.700000
Exact Mass
609.101388
InChI
InChI=1S/C25H29N3O6S3.2Na/c1-20-4-10-23(11-5-20)35(29,30)26-16-18-28(37(33,34)25-14-8-22(3)9-15-25)19-17-27-36(31,32)24-12-6-21(2)7-13-24;;/h4-15H,16-19H2,1-3H3;;/q-2;2*+1
InChIKey
HWXFIPYUNYRUJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
12
H-bond acceptors
6
Molar refractivity
143.12
TPSA
133.86

LogP / Solubility

WLOGP
-1.86
MLOGP
-1.59
XLogP3
-1.86
Consensus LogP
-1.77
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-7.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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