2-(6-hydroxy-2,4,5,7-tetraiodo-3-oxo-3H-xanthen-9-yl)benzoic acid sodium

• ChemBase ID: 105505
• Molecular Formular: C20H8I4NaO5
• Molecular Mass: 858.88217
• Monoisotopic Mass: 858.64483464
• SMILES: [Na].OC(=O)c1ccccc1c1c2cc(I)c(=O)c(I)c2oc2c(I)c(O)c(I)cc12
• Canonical SMILES: OC(=O)c1ccccc1c1c2cc(I)c(c(c2oc2c1cc(I)c(=O)c2I)I)O.[Na]
• InChI: InChI=1S/C20H8I4O5.Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;/h1-6,25H,(H,27,28)
• InChIKey: ADYPCPTWYACJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-2,4,5,7-tetraiodo-3-oxo-3H-xanthen-9-yl)benzoic acid sodium
• IUPAC Traditional name: 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-6H-xanthen-9-yl)benzoic acid potassium
• Synonyms: Acid Red 51; ERYTHROSIN B SODIUM SALT

Database IDs

• CAS Number: 568-63-8
• EC Number: 240-474-8
• PubChem SID: 162092517
• PubChem CID: 24184933

CALCULATED PROPERTIES

• Acid pKa: 3.5486674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.6155767
• LogD (pH = 7.4): 1.7669348
• Log P: 6.842256
• Molar Refractivity: 156.8356 cm^3
• Polarizability: 55.670506 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ~93%

DETAILS

MP Biomedicals - 02190449

CI 45430
Sodium Salt
Purity: ~93% by uv-vis