6-amino-3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 141985
• Molecular Formular: C20H9I4NO5
• Molecular Mass: 850.90704
• Monoisotopic Mass: 850.66596439
• SMILES: c1cc2c(cc1N)C1(c3cc(c(c(c3Oc3c1cc(c(c3I)O)I)I)O)I)OC2=O
• Canonical SMILES: Nc1ccc2c(c1)C1(OC2=O)c2cc(I)c(c(c2Oc2c1cc(I)c(c2I)O)I)O
• InChI: InChI=1S/C20H9I4NO5/c21-11-4-9-17(13(23)15(11)26)29-18-10(5-12(22)16(27)14(18)24)20(9)8-3-6(25)1-2-7(8)19(28)30-20/h1-5,26-27H,25H2
• InChIKey: XSCPSRAAPMXOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 6-amino-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: 6-Aminoerythrosin; 6-氨基四碘荧光素

Database IDs

• CAS Number: 870703-94-9
• MDL Number: MFCD10566943
• PubChem SID: 162236217
• PubChem CID: 71310707

CALCULATED PROPERTIES

• Acid pKa: 6.49869
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 6.7249227
• LogD (pH = 7.4): 5.4001923
• Log P: 6.7671947
• Molar Refractivity: 149.3705 cm^3
• Polarizability: 57.12071 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H9I4NO5

DETAILS

Sigma Aldrich - 633364

Packaging
500 mg in glass bottle