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CAS 127544-88-1 N,N-Bis(4-sulfobutyl)-3-methylaniline,disodiumsalt molecular structure lightbox
CAS RN: 127544-88-1

N,N-Bis(4-sulfobutyl)-3-methylaniline,disodiumsalt

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251013 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Chongqing 15 business days Inquiry
  • Product code: starshine_CAS127544-88-1
  • Purity/Analytical Methods: >99.0%
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127544-88-1 / disodium;4-[3-methyl-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate

Standard CAS: 127544-88-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127544-88-1
Multi CAS
No
Molecular Formula
C15H23NNa2O6S2
Molecular Weight
423.500000
Exact Mass
423.076218
SMILES
CC1=CC(=CC=C1)N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C15H25NO6S2.2Na/c1-14-7-6-8-15(13-14)16(9-2-4-11-23(17,18)19)10-3-5-12-24(20,21)22;;/h6-8,13H,2-5,9-12H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKey
DPXDJGUFSPAFJZ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
7
Molar refractivity
90.99
TPSA
117.64

LogP / Solubility

WLOGP
-4.54
MLOGP
-3.97
XLogP3
-4.54
Consensus LogP
-4.35
Log S (ESOL)
0.95
Class (ESOL)
Highly soluble
Log S (Ali)
0.25
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.04
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)
-8.53

Drug-likeness / Medicinal Chemistry

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

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