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CAS 102062-36-2 N-(3-Sulfopropyl)-3,3′,5,5′-tetramethylbenzidine sodium salt molecular structure lightbox
CAS RN: 102062-36-2

N-(3-Sulfopropyl)-3,3′,5,5′-tetramethylbenzidine sodium salt

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  • Product code: starshine_CAS102062-36-2
  • Purity/Analytical Methods: >99.0%
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102062-36-2 / 3-[4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylanilino]propane-1-sulfonic acid

TMB-PS | 1-Propanesulfonic acid, 3-[(4'-amino-3,3',5,5'-tetramethyl[1,1'-biphenyl]-4-yl)amino]- | 3-[4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylanilino]propane-1-sulfonic acid

Standard CAS: 102062-36-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102062-36-2
Multi CAS
Yes
Molecular Formula
C19H26N2O3S
Molecular Weight
362.500000
Exact Mass
362.166414
SMILES
CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)NCCCS(=O)(=O)O)C
InChI
InChI=1S/C19H26N2O3S/c1-12-8-16(9-13(2)18(12)20)17-10-14(3)19(15(4)11-17)21-6-5-7-25(22,23)24/h8-11,21H,5-7,20H2,1-4H3,(H,22,23,24)
InChIKey
GZNAFYJQMXPVSY-UHFFFAOYSA-N
Synonyms
TMB-PS 1-Propanesulfonic acid, 3-[(4'-amino-3,3',5,5'-tetramethyl[1,1'-biphenyl]-4-yl)amino]- 3-[4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylanilino]propane-1-sulfonic acid TMB-PS Robiot SCHEMBL574723

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
104.76
TPSA
92.42

LogP / Solubility

WLOGP
3.86
MLOGP
3.42
XLogP3
3.6
Consensus LogP
3.63
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19

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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