disodium 4-amino-5-hydroxy-3-[2-(3-nitrophenyl)diazen-1-yl]-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase ID: 103680
• Molecular Formular: C22H14N6Na2O9S2
• Molecular Mass: 616.4909
• Monoisotopic Mass: 616.00590662
• SMILES: [Na+].[Na+].Nc1c2c(O)c(/N=N/c3ccccc3)c(cc2cc(c1/N=N/c1cc(ccc1)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)/N=N/c1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(10-17(39(35,36)37)21(22(18)29)27-24-13-5-2-1-3-6-13)9-16(38(32,33)34)20(19)26-25-14-7-4-8-15(11-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
• InChIKey: QCWPZYSLMIXIHM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-amino-5-hydroxy-3-[2-(3-nitrophenyl)diazen-1-yl]-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 4-amino-5-hydroxy-3-[2-(3-nitrophenyl)diazen-1-yl]-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; dipotassium 4-amino-5-hydroxy-3-[2-(3-nitrophenyl)diazen-1-yl]-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate
• Synonyms: Acid Blue 29; ACID BLUE 29

Database IDs

• CAS Number: 5850-35-1
• EC Number: 227-449-7
• MDL Number: MFCD00009960
• PubChem SID: 24855491; 162102900
• PubChem CID: 9575861
• Color Index Number: 20460

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: -3.179513
• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): 0.19101839
• LogD (pH = 7.4): 0.19078094
• Log P: 0.7784316
• Molar Refractivity: 144.1538 cm^3
• Polarizability: 53.106216 Å^3
• Polar Surface Area: 255.91 Å^2
• Rotatable Bonds: 7

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 602 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C22H14N6Na2O9S2

DETAILS

MP Biomedicals - 02152596

C.I. 20460

Sigma Aldrich - 255882

Packaging
25, 100 g in glass bottle