tetrasodium 4-acetamido-5-hydroxy-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1,7-disulfonate

• ChemBase ID: 103711
• Molecular Formular: C28H17N5Na4O14S4
• Molecular Mass: 867.67876
• Monoisotopic Mass: 866.92456137
• SMILES: [Na+].[Na+].[Na+].[Na+].CC(=O)Nc1c2c(O)c(/N=N/c3ccc(/N=N/c4ccc(cc4)S(=O)(=O)[O-])c4ccc(cc34)S(=O)(=O)[O-])c(cc2c(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4
• InChIKey: GMMAPXRGRVJYJY-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 4-acetamido-5-hydroxy-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1,7-disulfonate
• IUPAC Traditional name: tetrapotassium 4-acetamido-5-hydroxy-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1,7-disulfonate; tetrasodium 4-acetamido-5-hydroxy-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1,7-disulfonate
• Synonyms: BRILLIANT BLACK; CI 28440; Food Black 1; Black BN; Blue Black BN; 1743 Black; Black PN; Brilliant Acid Black BNA Export; Brilliant Acid Black BN Extra Pure A; Brilliant Black; Brilliant Black A; BRILLIANT BLACK BN; Brilliant Black BN

Database IDs

• CAS Number: 2519-30-4
• EC Number: 219-746-5
• MDL Number: MFCD00078980
• PubChem SID: 24852710; 162091348
• PubChem CID: 6321379
• Color Index Number: 28440
• E Number: E151

CALCULATED PROPERTIES

• Acid pKa: -4.6234245
• H Acceptors: 18
• H Donor: 2
• LogD (pH = 5.5): -5.0838356
• LogD (pH = 7.4): -5.084217
• Log P: -3.9660065
• Molar Refractivity: 182.4435 cm^3
• Polarizability: 71.57813 Å^3
• Polar Surface Area: 327.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 407 nm (2nd); λmax 570 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ5950000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC); Dye Content ~60%
• Grade: analytical standard
• Compostion: Dye content, 60%
• Empirical Formula (Hill Notation): C28H17N5Na4O14S4

DETAILS

MP Biomedicals - 02152633

Dye content: ~ 60%

Sigma Aldrich - 211842

Packaging
10 g in glass bottle