2-(4,5-dibromo-6-hydroxy-3-oxo-9,9a-dihydro-3H-xanthen-9-yl)benzoic acid

• ChemBase ID: 108340
• Molecular Formular: C20H12Br2O5
• Molecular Mass: 492.11428
• Monoisotopic Mass: 489.90514748
• SMILES: OC(=O)c1ccccc1C1C2C=CC(=O)C(=C2Oc2c1ccc(O)c2Br)Br
• Canonical SMILES: BrC1=C2Oc3c(C(C2C=CC1=O)c1ccccc1C(=O)O)ccc(c3Br)O
• InChI: InChI=1S/C20H12Br2O5/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/h1-8,11,15,24H,(H,25,26)
• InChIKey: STNLDGRMGIALNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dibromo-6-hydroxy-3-oxo-9,9a-dihydro-3H-xanthen-9-yl)benzoic acid
• IUPAC Traditional name: 2-(4,5-dibromo-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
• Synonyms: 4,5-DIBROMOFLUORESCEIN

Database IDs

• CAS Number: 596-03-2
• EC Number: 209-876-0
• PubChem SID: 162093958
• PubChem CID: 44135521

CALCULATED PROPERTIES

• Acid pKa: 3.9457865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9597476
• LogD (pH = 7.4): 0.95613265
• Log P: 4.5282927
• Molar Refractivity: 108.9626 cm^3
• Polarizability: 40.22696 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: LM5200000

DETAILS

MP Biomedicals - 05206967

MP Biomedicals Rare Chemical collection