sodium 1-amino-9,10-dioxo-4-[(2,4,6-trimethylphenyl)amino]-9,10-dihydroanthracene-2-sulfonate

• ChemBase ID: 158663
• Molecular Formular: C23H19N2NaO5S
• Molecular Mass: 458.46213
• Monoisotopic Mass: 458.091237
• SMILES: Cc1cc(c(c(c1)C)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: Cc1cc(C)c(c(c1)C)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C23H20N2O5S.Na/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27;/h4-10,25H,24H2,1-3H3,(H,28,29,30);/q;+1/p-1
• InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-amino-9,10-dioxo-4-[(2,4,6-trimethylphenyl)amino]-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: sodium 1-amino-9,10-dioxo-4-[(2,4,6-trimethylphenyl)amino]anthracene-2-sulfonate
• Synonyms: Atanyl Blue PRL; Acid Blue 129

Database IDs

• CAS Number: 6397-02-0
• EC Number: 229-008-4
• MDL Number: MFCD00013263
• PubChem SID: 24858340; 162252799
• PubChem CID: 23675739
• Color Index Number: 62058

CALCULATED PROPERTIES

• Acid pKa: -2.7542171
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.8244753
• LogD (pH = 7.4): 3.824478
• Log P: 4.565623
• Molar Refractivity: 118.962 cm^3
• Polarizability: 44.96945 Å^3
• Polar Surface Area: 129.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 629 nm

Safety Information

• RTECS: CB1035000
• 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

• Compostion: Dye content, 25%
• Empirical Formula (Hill Notation): C23H21N2NaO5S

DETAILS

Sigma Aldrich - 306495

Packaging
25 g in glass bottle