disodium 7-hydroxy-8-(2-{2-methyl-4-[3-methyl-4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)naphthalene-1,3-disulfonate

• ChemBase ID: 103693
• Molecular Formular: C37H28N4Na2O10S3
• Molecular Mass: 830.81356
• Monoisotopic Mass: 830.07629468
• SMILES: [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1c(C)cc(cc1)c1cc(C)c(cc1)/N=N/c1c2c(ccc1O)cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1cc(cc2c1c(/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)c(cc2)O)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
• InChIKey: HNBQFKZSMFFZQY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 7-hydroxy-8-(2-{2-methyl-4-[3-methyl-4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)naphthalene-1,3-disulfonate
• IUPAC Traditional name: dipotassium 7-hydroxy-8-(2-{2-methyl-4-[3-methyl-4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)naphthalene-1,3-disulfonate; disodium 7-hydroxy-8-(2-{2-methyl-4-[3-methyl-4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)naphthalene-1,3-disulfonate
• Synonyms: ACID RED 114; Acid Red 114

Database IDs

• CAS Number: 6459-94-5
• EC Number: 229-272-0
• MDL Number: MFCD00003894
• PubChem SID: 24852628; 162091340
• PubChem CID: 5360191
• Color Index Number: 23635

CALCULATED PROPERTIES

• Acid pKa: -3.356478
• H Acceptors: 13
• H Donor: 1
• LogD (pH = 5.5): 5.4842896
• LogD (pH = 7.4): 5.484258
• Log P: 6.4737964
• Molar Refractivity: 207.2709 cm^3
• Polarizability: 80.53549 Å^3
• Polar Surface Area: 227.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 514 nm (2nd); λmax-365 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ6475500
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45; R:45
• Safety Statements: 53-45; S:28-36/37/39-45-53
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: Dye Content ~45%
• Compostion: Dye content, 45%
• Empirical Formula (Hill Notation): C37H28N4Na2O10S3

DETAILS

MP Biomedicals - 02152610

C.I. 23635
Dye content: ~ 45%

Sigma Aldrich - 210315

Packaging
50 g in glass bottle