sodium 3-{[4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylphenyl]amino}propane-1-sulfonate

• ChemBase ID: 158152
• Molecular Formular: C19H25N2NaO3S
• Molecular Mass: 384.46817
• Monoisotopic Mass: 384.14835795
• SMILES: Cc1cc(cc(c1N)C)c1cc(c(c(c1)C)NCCCS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: Cc1cc(cc(c1NCCCS(=O)(=O)[O-])C)c1cc(C)c(c(c1)C)N.[Na+]
• InChI: InChI=1S/C19H26N2O3S.Na/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);/q;+1/p-1
• InChIKey: JOBKFCDDANZFOP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-{[4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylphenyl]amino}propane-1-sulfonate
• IUPAC Traditional name: sodium 3-{[4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylphenyl]amino}propane-1-sulfonate
• Synonyms: 4-Amino-4′-sulfopropylamino-3,3′,5,5′-tetramethylbiphenyl sodium salt; TMBZ.PS; N-(3-Sulfopropyl)-3,3′,5,5′-tetramethylbenzidine sodium salt

Database IDs

• CAS Number: 102062-46-4
• MDL Number: MFCD00077876
• PubChem SID: 162252288
• PubChem CID: 53395948

CALCULATED PROPERTIES

• Acid pKa: -0.43863973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.199877
• LogD (pH = 7.4): 1.1062393
• Log P: 2.670197
• Molar Refractivity: 104.6832 cm^3
• Polarizability: 40.62496 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C19H25N2NaO3S

DETAILS

Sigma Aldrich - 86182

Application
Chromogenic reagent for the detection of hydrogen peroxide e.g. in the enzymatic analysis of body fluids.