tetrasodium 5-amino-3-[2-(4-{4-[2-(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazen-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 103713
• Molecular Formular: C34H24N6Na4O16S4
• Molecular Mass: 992.80404
• Monoisotopic Mass: 991.97223984
• SMILES: [Na+].[Na+].[Na+].[Na+].COc1cc(ccc1/N=N/c1c(cc2cc(cc(N)c2c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(/N=N/c2c(cc3cc(cc(N)c3c2O)S(=O)(=O)[O-])S(=O)(=O)[O-])c(OC)c1
• Canonical SMILES: COc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H28N6O16S4.4Na/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)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);;;;/q;4*+1/p-4
• InChIKey: OLSOUGWNONTDCK-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 5-amino-3-[2-(4-{4-[2-(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazen-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate; tetrasodium 5-amino-3-[(E)-2-(4-{4-[(E)-2-(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazen-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: tetrapotassium 5-amino-3-[2-(4-{4-[2-(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazen-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate; tetrasodium 5-amino-3-[(E)-2-(4-{4-[(E)-2-(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazen-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
• Synonyms: PONTAMINE BLUE 5BX; C.I. 24400; Airedale Blue D; Aizen Direct Sky Blue 5BH; Azine Sky Blue 5B; Benzanil sky blue; Chloramine Sky Blue A; Diamine Blue 6B; Diazol Pure Blue 4B; Paper Blue S; DIRECT BLUE 15; Direct Blue 15

Database IDs

• CAS Number: 2429-74-5
• EC Number: 219-385-3
• MDL Number: MFCD00036441
• PubChem SID: 162092412; 24893697
• PubChem CID: 5359722
• Color Index Number: 24400

CALCULATED PROPERTIES

• Acid pKa: -4.179602
• H Acceptors: 22
• H Donor: 4
• LogD (pH = 5.5): -4.9121156
• LogD (pH = 7.4): -4.9507027
• Log P: -0.27412134
• Molar Refractivity: 217.0248 cm^3
• Polarizability: 85.49112 Å^3
• Polar Surface Area: 389.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ6420000
• 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

Product Information

• Purity: Dye Content ~40%
• Compostion: Dye content, ~40%
• Suitability: suitable for Histopaque® system; suitable for viability studies of collagenase-treated rat liver cells

DETAILS

MP Biomedicals - 05218176

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02152635

C.I. 24400
Dye content: ~ 40%

Sigma Aldrich - D2535

Application
May be used as a substitute for trypan blue for some biological and staining applications.
法律信息
Histopaque 注册商标 Sigma-Aldrich Co. LLC