sodium 3-(2-{3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl}diazen-1-yl)-4-hydroxybenzene-1-sulfonate

• ChemBase ID: 158721
• Molecular Formular: C25H20N3NaO6S
• Molecular Mass: 513.49757
• Monoisotopic Mass: 513.09705066
• SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2c(c1O)/N=N/c1cc(ccc1O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2c(c1O)/N=N/c1cc(ccc1O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C25H21N3O6S.Na/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29;/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34);/q;+1/p-1
• InChIKey: LKSHJHJGLORTGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(2-{3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl}diazen-1-yl)-4-hydroxybenzene-1-sulfonate
• IUPAC Traditional name: sodium 3-(2-{3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl}diazen-1-yl)-4-hydroxybenzenesulfonate
• Synonyms: Magon sulfate; Xylidyl Blue I sodium salt; 4-Hydroxy-3-[2-hydroxy-3-(2,4-dimethylphenylaminocarbonyl)-1-naphthylazobenzenesulfonic acid sodium salt; Magonsulfonate; Xylidyl blue I; 二甲苯基蓝I钠盐

Database IDs

• CAS Number: 14936-97-1
• EC Number: 239-012-8
• MDL Number: MFCD00003890
• Beilstein Number: 4107363
• PubChem SID: 24854925; 162252857
• PubChem CID: 23696629

CALCULATED PROPERTIES

• Acid pKa: -3.0219507
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.580327
• LogD (pH = 7.4): 2.4121563
• Log P: 3.9195454
• Molar Refractivity: 135.9057 cm^3
• Polarizability: 50.916054 Å^3
• Polar Surface Area: 151.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 612 nm

Safety Information

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

Product Information

• Linear Formula: HOC6H3[N=NC10H5(OH)[CONHC6H3(CH3)2]]SO3Na

DETAILS

Sigma Aldrich - 248266

Packaging
1, 5 g in glass bottle

REFERENCES

• Complexometric reagent for Mg.