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

• ChemBase ID: 103682
• Molecular Formular: C23H20N2NaO5S
• Molecular Mass: 459.47007
• Monoisotopic Mass: 459.09906203
• SMILES: [Na].Cc1cc(C)c(Nc2cc(c(N)c3c2C(=O)c2ccccc2C3=O)S(=O)(=O)O)c(C)c1
• 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)
• InChIKey: SVSGVGUAHPLLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6397-02-0
• EC Number: 229-008-4
• PubChem SID: 162091003
• PubChem CID: 44134492

CALCULATED PROPERTIES

• Acid pKa: -2.7542171
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.8244753
• LogD (pH = 7.4): 3.824478
• Log P: 4.565623
• Molar Refractivity: 120.0837 cm^3
• Polarizability: 45.059986 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: Dye Content ~25%

DETAILS

MP Biomedicals - 02152598

C.I. 62058
Dye content: ~ 25%