disodium 2-(4,5-diiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

• ChemBase ID: 295368
• Molecular Formular: C20H8I2Na2O5
• Molecular Mass: 628.063
• Monoisotopic Mass: 627.82565792
• SMILES: c1(c2c(oc3c1ccc(c3I)[O-])c(c(=O)cc2)I)c1c(cccc1)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccccc1c1c2ccc(c(c2oc2c1ccc(=O)c2I)I)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H10I2O5.2Na/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16;;/h1-8,23H,(H,25,26);;/q;2*+1/p-2
• InChIKey: INPXKEACWBDDSB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(4,5-diiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate
• IUPAC Traditional name: disodium 2-(4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
• Synonyms: C.I. 45425; Acid red 95; Erythrosin Yellowish; 酸性红95

Database IDs

• CAS Number: 33239-19-9
• EC Number: 251-419-2
• MDL Number: MFCD00036461
• PubChem SID: 180680899
• PubChem CID: 12598434

CALCULATED PROPERTIES

• Acid pKa: 3.6403213
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6663492
• LogD (pH = 7.4): -0.20516965
• Log P: 4.712763
• Molar Refractivity: 151.5115 cm^3
• Polarizability: 44.420094 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否