sodium 1-amino-4-[(4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-9,10-dihydroanthracene-9,10-dione sulfonate

• ChemBase ID: 103678
• Molecular Formular: C28H18N3NaO7S
• Molecular Mass: 563.51319
• Monoisotopic Mass: 563.07631521
• SMILES: [Na+].Nc1ccc(Nc2ccc(N)c3c2C(=O)c2c(cccc2)C3=O)c2c1C(=O)c1c(cccc1)C2=O.[O-]S(=O)=O
• Canonical SMILES: Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N.[O-]S(=O)=O.[Na+]
• InChI: InChI=1S/C28H17N3O4.Na.H2O3S/c29-17-9-11-19(23-21(17)25(32)13-5-1-3-7-15(13)27(23)34)31-20-12-10-18(30)22-24(20)28(35)16-8-4-2-6-14(16)26(22)33;;1-4(2)3/h1-12,31H,29-30H2;;4H,(H,1,2,3)/q;+1;/p-1
• InChIKey: OYKHQOVEZHMYQM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-amino-4-[(4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-9,10-dihydroanthracene-9,10-dione sulfonate
• IUPAC Traditional name: potassium 1-amino-4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione sulfonate
• Synonyms: ACID BLACK 48

Database IDs

• CAS Number: 1328-24-1
• EC Number: 215-518-4
• PubChem SID: 162103094
• PubChem CID: 16211434

CALCULATED PROPERTIES

• Acid pKa: 18.61908
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 6.2453785
• LogD (pH = 7.4): 6.246229
• Log P: 6.24624
• Molar Refractivity: 134.131 cm^3
• Polarizability: 49.2896 Å^3
• Polar Surface Area: 132.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 275°C (decomposes)

Safety Information

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

DETAILS

MP Biomedicals - 02152594

C.I. 65005