disodium 4-({4-hydroxy-9,10-dioxo-1-[(3-sulfonatophenyl)amino]-9,10-dihydroanthracen-2-yl}amino)benzene-1-sulfonate

• ChemBase ID: 103705
• Molecular Formular: C26H16N2Na2O9S2
• Molecular Mass: 610.52278
• Monoisotopic Mass: 610.00926066
• SMILES: [Na+].[Na+].Oc1cc(Nc2ccc(cc2)S(=O)(=O)[O-])c(Nc2cccc(c2)S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: O=C1c2c(Nc3cccc(c3)S(=O)(=O)[O-])c(Nc3ccc(cc3)S(=O)(=O)[O-])cc(c2C(=O)c2c1cccc2)O.[Na+].[Na+]
• InChI: InChI=1S/C26H18N2O9S2.2Na/c29-21-13-20(27-14-8-10-16(11-9-14)38(32,33)34)24(28-15-4-3-5-17(12-15)39(35,36)37)23-22(21)25(30)18-6-1-2-7-19(18)26(23)31;;/h1-13,27-29H,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
• InChIKey: SNWKSPIFHCTHRU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-({4-hydroxy-9,10-dioxo-1-[(3-sulfonatophenyl)amino]-9,10-dihydroanthracen-2-yl}amino)benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 4-({4-hydroxy-9,10-dioxo-1-[(3-sulfonatophenyl)amino]anthracen-2-yl}amino)benzenesulfonate
• Synonyms: Mordant Black 13; ALIZARIN BLUE BLACK B

Database IDs

• CAS Number: 1324-21-6
• EC Number: 215-366-9
• PubChem SID: 162090911
• PubChem CID: 44134526

CALCULATED PROPERTIES

• Acid pKa: -3.3690996
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 1.0539984
• LogD (pH = 7.4): 1.0529542
• Log P: 1.73744
• Molar Refractivity: 139.1059 cm^3
• Polarizability: 54.461422 Å^3
• Polar Surface Area: 192.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: Dye Content ~50%

DETAILS

MP Biomedicals - 02152626

C.I. 63615
Dye content: ~ 50%