2-[(7'-{[(carboxymethyl)(methyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-ylmethyl)(methyl)amino]acetic acid

• ChemBase ID: 103397
• Molecular Formular: C28H26N2O9
• Molecular Mass: 534.51404
• Monoisotopic Mass: 534.16383042
• SMILES: CN(CC(=O)O)Cc1cc2c(Oc3cc(O)c(CN(C)CC(=O)O)cc3C32OC(=O)c2ccccc32)cc1O
• Canonical SMILES: OC(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)C)C
• InChI: InChI=1S/C28H26N2O9/c1-29(13-25(33)34)11-15-7-19-23(9-21(15)31)38-24-10-22(32)16(12-30(2)14-26(35)36)8-20(24)28(19)18-6-4-3-5-17(18)27(37)39-28/h3-10,31-32H,11-14H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: BNLAQGDMOYPYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7'-{[(carboxymethyl)(methyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-ylmethyl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(7'-{[(carboxymethyl)(methyl)amino]methyl}-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-ylmethyl)(methyl)amino]acetic acid
• Synonyms: Fluorescein-di[methylene-N-methylglycine]; METHYL CALCEIN

Database IDs

• CAS Number: 25639-40-1
• PubChem SID: 162090690
• PubChem CID: 4168207

CALCULATED PROPERTIES

• Acid pKa: 0.13723242
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.7465298
• LogD (pH = 7.4): -3.0234134
• Log P: -2.742685
• Molar Refractivity: 140.4747 cm^3
• Polarizability: 53.287178 Å^3
• Polar Surface Area: 157.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02151639

Pale yellow powder, hygroscopic Fluorescent indicator for Cu. The aqueous solution is fluorescent in the acidic range and is quenched by Cu. Titrations should be carried out in a dark room under UV ligh