disodium 5-[2-(4-{4-[2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-2-hydroxybenzoate

• ChemBase ID: 154175
• Molecular Formular: C26H16N4Na2O6
• Molecular Mass: 526.40798
• Monoisotopic Mass: 526.08652281
• SMILES: c1cc(ccc1c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)[O-])O)/N=N/c1ccc(c(c1)C(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1cc(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2ccc(c(c2)C(=O)[O-])O)ccc1O.[Na+].[Na+]
• InChI: InChI=1S/C26H18N4O6.2Na/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36;;/h1-14,31-32H,(H,33,34)(H,35,36);;/q;2*+1/p-2
• InChIKey: AZOPGDOIOXKJRA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[2-(4-{4-[2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-2-hydroxybenzoate
• IUPAC Traditional name: disodium 5-[2-(4-{4-[2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-2-hydroxybenzoate
• Synonyms: 4,4′-Bis(3-carboxy-4-hydroxyphenylazo)biphenyl disodium salt; Chrysamine G

Database IDs

• CAS Number: 6472-91-9
• MDL Number: MFCD00045823
• PubChem SID: 24724433; 162248314
• PubChem CID: 5488970

CALCULATED PROPERTIES

• Acid pKa: 2.9279122
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 3.9373193
• LogD (pH = 7.4): 1.5593477
• Log P: 8.440293
• Molar Refractivity: 159.9806 cm^3
• Polarizability: 49.441788 Å^3
• Polar Surface Area: 170.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ~4 mg/mL
• Apperance: orange solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C26H16N4Na2O6

DETAILS

Sigma Aldrich - C1115

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