sodium 1-amino-9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonate

• ChemBase ID: 103679
• Molecular Formular: C20H13N2NaO5S
• Molecular Mass: 416.38239
• Monoisotopic Mass: 416.04428681
• SMILES: [Na+].Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccccc2)cc1S(=O)(=O)[O-]
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(Nc1ccccc1)cc(c2N)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H14N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,25,26,27);/q;+1/p-1
• InChIKey: LIKZXCROQGHXTI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-amino-9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: potassium 1-amino-9,10-dioxo-4-(phenylamino)anthracene-2-sulfonate; sodium 1-amino-9,10-dioxo-4-(phenylamino)anthracene-2-sulfonate
• Synonyms: ACID BLUE 25; Acid Blue 25

Database IDs

• CAS Number: 6408-78-2
• EC Number: 229-068-1
• MDL Number: MFCD00001214
• PubChem SID: 24852550; 162091339
• PubChem CID: 23675622
• Color Index Number: 62055

CALCULATED PROPERTIES

• Acid pKa: -2.8790789
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2842057
• LogD (pH = 7.4): 2.2842138
• Log P: 2.9195342
• Molar Refractivity: 103.8384 cm^3
• Polarizability: 39.68786 Å^3
• Polar Surface Area: 129.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 600 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: Dye Content ~45%
• Compostion: Dye content, 45%
• Empirical Formula (Hill Notation): C20H13N2NaO5S

DETAILS

MP Biomedicals - 02152595

C.I. 62055
Dye content: ~ 45%

Sigma Aldrich - 210684

Packaging
25 g in glass bottle