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

• ChemBase ID: 137517
• Molecular Formular: C20H10I2O5
• Molecular Mass: 584.09934
• Monoisotopic Mass: 583.86176942
• SMILES: c1ccc2c(c1)C(=O)OC12c2ccc(c(c2Oc2c1ccc(c2I)O)I)O
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1I)O)I)O
• InChI: InChI=1S/C20H10I2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H
• InChIKey: DSVUBXQDJGJGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-dihydroxy-4',5'-diiodo-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 4',5'-diiodofluorescein
• Synonyms: Diiodofluorescein; C.I. 45425; 二碘荧光素

Database IDs

• CAS Number: 31395-16-1
• MDL Number: MFCD00036461; MFCD00005045
• PubChem SID: 162231779; 24852415
• PubChem CID: 92311
• Color Index Number: 45425:1

CALCULATED PROPERTIES

• Acid pKa: 7.604959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.7348523
• LogD (pH = 7.4): 5.5044
• Log P: 5.7382317
• Molar Refractivity: 117.9451 cm^3
• Polarizability: 44.94294 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 239-241°C dec.; 240 °C (dec.)(lit.)
• Absorption Wavelength: λmax 522 nm

Safety Information

• Storage Warning: Light Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C20H10I2O5