disodium 2-(6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

• ChemBase ID: 105941
• Molecular Formular: C20H10Na2O5
• Molecular Mass: 376.26994
• Monoisotopic Mass: 376.03236198
• SMILES: [Na+].[Na+].[O-]C(=O)c1ccccc1c1c2ccc(=O)cc2oc2cc([O-])ccc12
• Canonical SMILES: [O-]c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)[O-])ccc(=O)c1.[Na+].[Na+]
• InChI: InChI=1S/C20H12O5.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;;/h1-10,21H,(H,23,24);;/q;2*+1/p-2
• InChIKey: NJDNXYGOVLYJHP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(6-oxido-3-oxo-3H-xanthen-9-yl)benzoate
• IUPAC Traditional name: dipotassium 2-(3-oxido-6-oxoxanthen-9-yl)benzoate
• Synonyms: Soluble Fluorescein; C.I. 45350; Aizen Uranine; Calcocid Uranine B4315; D &; C Yellow No. 8; Disodium-6-Hydroxy-3-oxo-9-Xanthene-o-Benzoate; FLUORESCEIN DISODIUM SALT

Database IDs

• CAS Number: 518-47-8
• EC Number: 208-253-0
• PubChem SID: 162092628
• PubChem CID: 10608

CALCULATED PROPERTIES

• Acid pKa: 3.6970954
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1297818
• LogD (pH = 7.4): -0.5374868
• Log P: 3.0129962
• Molar Refractivity: 124.799995 cm^3
• Polarizability: 34.025246 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 360°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LM5425000

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02195184

Disodium Salt
Crystalline
Purity: 95+%