CAS RN: 7724-15-4

2,6-TNS

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  • Product code: starshine_CAS7724-15-4
  • Purity/Analytical Methods: >99.0%
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7724-15-4 / 6-(4-methylanilino)naphthalene-2-sulfonic acid

Standard CAS: 7724-15-4 Multi CAS: Yes

Basic Information

CAS
7724-15-4
Multi CAS
Yes
Molecular Formula
C17H15NO3S
Molecular Weight
313.400000
Exact Mass
313.077265
InChI
InChI=1S/C17H15NO3S/c1-12-2-6-15(7-3-12)18-16-8-4-14-11-17(22(19,20)21)9-5-13(14)10-16/h2-11,18H,1H3,(H,19,20,21)
InChIKey
VTRBOZNMGVDGHY-UHFFFAOYSA-N

Physical Properties

Physical Description
Beige powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.22
TPSA
66.4

LogP / Solubility

WLOGP
4.14
MLOGP
3.66
XLogP3
3.8
Consensus LogP
3.87
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

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

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