2-amino-3',6'-bis(diethylamino)-2,3-dihydrospiro[isoindole-1,9'-xanthene]-3-one

• ChemBase ID: 156134
• Molecular Formular: C28H32N4O2
• Molecular Mass: 456.57928
• Monoisotopic Mass: 456.25252628
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(ccc1C12c2ccccc2C(=O)N1N)N(CC)CC
• Canonical SMILES: CCN(c1ccc2c(c1)Oc1c(C32N(N)C(=O)c2c3cccc2)ccc(c1)N(CC)CC)CC
• InChI: InChI=1S/C28H32N4O2/c1-5-30(6-2)19-13-15-23-25(17-19)34-26-18-20(31(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(33)32(28)29/h9-18H,5-8,29H2,1-4H3
• InChIKey: WTDHTIVYKKLOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3',6'-bis(diethylamino)-2,3-dihydrospiro[isoindole-1,9'-xanthene]-3-one
• IUPAC Traditional name: 2-amino-3',6'-bis(diethylamino)spiro[isoindole-1,9'-xanthene]-3-one
• Synonyms: Rhodamine B hydrazide

Database IDs

• CAS Number: 74317-53-6
• MDL Number: MFCD01863110
• PubChem SID: 24888126; 162250272
• PubChem CID: 4205033

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0421786
• LogD (pH = 7.4): 5.104337
• Log P: 5.105157
• Molar Refractivity: 141.5438 cm^3
• Polarizability: 51.891438 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (CHN)
• Grade: purum p.a.
• Suitability: in accordance for fluorescence
• Quality: for the determination of Cu2+ in H2O
• Empirical Formula (Hill Notation): C28H32N4O2

DETAILS

Sigma Aldrich - 83684

Other Notes
Long-wavelength fluorescent chemodosimeter for the selective assay of Cu(II) in water1