tetrasodium 4-amino-5-hydroxy-3,6-bis(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase ID: 104586
• Molecular Formular: C26H21N5Na4O19S6
• Molecular Mass: 991.81612
• Monoisotopic Mass: 990.8745766
• SMILES: [Na+].[Na+].[Na+].[Na+].Nc1c2c(O)c(/N=N/c3ccc(cc3)S(=O)(=O)CCOS(=O)(=O)[O-])c(cc2cc(c1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Nc1c2c(cc(c1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4
• InChIKey: HFIYIRIMGZMCPC-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 4-amino-5-hydroxy-3,6-bis(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
• IUPAC Traditional name: tetrapotassium 4-amino-5-hydroxy-3,6-bis(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate; tetrasodium 4-amino-5-hydroxy-3,6-bis(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
• Synonyms: Remazol Black B; REACTIVE BLACK 5; Reactive Black 5

Database IDs

• CAS Number: 17095-24-8
• EC Number: 241-164-5
• MDL Number: MFCD00013464
• PubChem SID: 162092049; 24858338
• PubChem CID: 9570329

CALCULATED PROPERTIES

• Acid pKa: -3.4267716
• H Acceptors: 22
• H Donor: 2
• LogD (pH = 5.5): -7.787
• LogD (pH = 7.4): -7.7872376
• Log P: -6.9953265
• Molar Refractivity: 194.1679 cm^3
• Polarizability: 77.89786 Å^3
• Polar Surface Area: 411.23 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: > 180 °C with decomposition; >300 °C(lit.)
• Auto Ignition Point: > 230 °C
• Density: 530 kg/m3 at 20 °C (bulk density)
• Absorption Wavelength: λmax 597 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ6402500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42
• Safety Statements: 36
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H334
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: Dye Content ~55%
• Compostion: Dye content, 55%
• Empirical Formula (Hill Notation): C26H21N5Na4O19S6

DETAILS

MP Biomedicals - 02156491

Dye content: ~ 55%

Sigma Aldrich - 306452

Packaging
100, 500 g in glass bottle