sodium 8-amino-3-(4-methylphenyl)-2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-7-sulfonate

• ChemBase ID: 105914
• Molecular Formular: C19H13N2NaO5S
• Molecular Mass: 404.37169
• Monoisotopic Mass: 404.04428681
• SMILES: [Na+].Cc1ccc(cc1)n1c(=O)c2c3c(ccc2)c(N)c(cc3c1=O)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)n1c(=O)c2cc(c(c3c2c(c1=O)ccc3)N)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C19H14N2O5S.Na/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26;/h2-9H,20H2,1H3,(H,24,25,26);/q;+1/p-1
• InChIKey: HYLDLLCHFLSKAG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 8-amino-3-(4-methylphenyl)-2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-7-sulfonate
• IUPAC Traditional name: potassium 8-amino-3-(4-methylphenyl)-2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-7-sulfonate
• Synonyms: BRILLIANT SULFAFLAVINE

Database IDs

• CAS Number: 2391-30-2
• EC Number: 219-238-3
• PubChem SID: 162086867
• PubChem CID: 23678860

CALCULATED PROPERTIES

• Acid pKa: -2.270617
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.053536564
• LogD (pH = 7.4): 0.053537656
• Log P: 0.53569365
• Molar Refractivity: 99.6817 cm^3
• Polarizability: 39.00222 Å^3
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DE4098000

Product Information

• Purity: Dye Content ~40%

DETAILS

MP Biomedicals - 02195078

Dye Content: ~ 40%
Not the same as FIAT (Brilliant Sulfoflavin FF; Acid Yellow 7; C.I.56205) which has only one methyl group para to the nitrogen.