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

• ChemBase ID: 158661
• Molecular Formular: C22H16N3NaO6S
• Molecular Mass: 473.43371
• Monoisotopic Mass: 473.06575053
• SMILES: CC(=O)Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC(=O)Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C22H17N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1
• InChIKey: NTOOJLUHUFUGQI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-amino-4-[(4-acetamidophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: sodium 1-amino-4-[(4-acetamidophenyl)amino]-9,10-dioxoanthracene-2-sulfonate
• Synonyms: Acid Blue 40

Database IDs

• CAS Number: 6424-85-7
• EC Number: 229-190-5
• MDL Number: MFCD00001216
• PubChem SID: 24852643; 162252797
• PubChem CID: 23672996
• Color Index Number: 62125

CALCULATED PROPERTIES

• Acid pKa: -2.968799
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.5219164
• LogD (pH = 7.4): 1.5219241
• Log P: 2.12611
• Molar Refractivity: 118.7014 cm^3
• Polarizability: 44.60239 Å^3
• Polar Surface Area: 158.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 620 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C22H16N3NaO6S

DETAILS

Sigma Aldrich - 210544

Packaging
50 g in glass bottle