disodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]-7-sulfonaphthalene-2-sulfonate

• ChemBase ID: 103649
• Molecular Formular: C20H12N2Na2O11S3
• Molecular Mass: 598.49062
• Monoisotopic Mass: 597.93986078
• SMILES: [Na+].[Na+].Oc1cc(c2ccccc2c1/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-]
• Canonical SMILES: Oc1cc(c2c(c1/N=N/c1c3ccc(cc3cc(c1O)S(=O)(=O)[O-])S(=O)(=O)O)cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O11S3.2Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
• InChIKey: WPDDXLRAJOPBIR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]-7-sulfonaphthalene-2-sulfonate
• IUPAC Traditional name: dipotassium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]-7-sulfonaphthalene-2-sulfonate
• Synonyms: HYDROXYNAPHTHOL BLUE, ACS

Database IDs

• CAS Number: 165660-27-5
• PubChem SID: 162102932
• PubChem CID: 46783407

CALCULATED PROPERTIES

• Acid pKa: -2.8160539
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): -3.1855338
• LogD (pH = 7.4): -3.1873724
• Log P: -2.404337
• Molar Refractivity: 126.8633 cm^3
• Polarizability: 51.534084 Å^3
• Polar Surface Area: 233.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Grade: ACS; REAGENT

DETAILS

MP Biomedicals - 02152529

Disodium salt
ACS Reagent Grade