5-amino-3-[2-(4-{4-[2-(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 105818
• Molecular Formular: C34H28N6O14S4
• Molecular Mass: 872.87792
• Monoisotopic Mass: 872.05463361
• SMILES: Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(/N=N/c2c(O)c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c(C)c1
• Canonical SMILES: Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
• InChIKey: ZBNARPCCDMHDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-[2-(4-{4-[2-(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 5-amino-3-[2-(4-{4-[2-(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
• Synonyms: Direct Blue 14; Niagara Blue 3B; C.I. 23850; TRYPAN BLUE

Database IDs

• CAS Number: 72-57-1
• EC Number: 200-786-7
• PubChem SID: 162087176
• PubChem CID: 5904246

CALCULATED PROPERTIES

• Acid pKa: -4.154585
• H Acceptors: 20
• H Donor: 8
• LogD (pH = 5.5): -3.5636518
• LogD (pH = 7.4): -3.6084332
• Log P: 1.1347388
• Molar Refractivity: 218.6676 cm^3
• Polarizability: 84.282875 Å^3
• Polar Surface Area: 359.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: > 300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ6475000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:45-58
• Safety Statements: S:28-29-36/37/39-45-53-61
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171

Product Information

• Purity: Dye Content ~40%

DETAILS

MP Biomedicals - 02194600

Cell Culture Reagent
Dye content: ~ 40%
Also see Cell Biology Section.

MP Biomedicals - 02195532

Dye Content: ~ 40%