2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoic acid; perchloric acid

• ChemBase ID: 144675
• Molecular Formular: C26H27ClN2O7
• Molecular Mass: 514.95478
• Monoisotopic Mass: 514.15067889
• SMILES: CCNc1cc2c(cc1C)c(c1cc(/c(=N/CC)/cc1o2)C)c1ccccc1C(=O)O.O[Cl](=O)(=O)=O
• Canonical SMILES: O[Cl](=O)(=O)=O.CCNc1cc2oc3c/c(=N\CC)/c(cc3c(c2cc1C)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C26H26N2O3.ClHO4/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23;2-1(3,4)5/h7-14,27H,5-6H2,1-4H3,(H,29,30);(H,2,3,4,5)
• InChIKey: WRJTXSZPMAXPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoic acid; perchloric acid
• IUPAC Traditional name: 2-[3-(ethylamino)-6-(ethylimino)-2,7-dimethylxanthen-9-yl]benzoic acid; perchloric acid
• Synonyms: 2-(6-Ethylamino-3-ethylimino-2,7-dimethyl-3H-xanthen-9-yl)-benzoic acid perchlorate; Rhodamine 575; Rhodamine 19 perchlorate

Database IDs

• CAS Number: 62669-66-3
• EC Number: 263-686-2
• MDL Number: MFCD00050850
• PubChem SID: 162238887
• PubChem CID: 45157597

CALCULATED PROPERTIES

• Polarizability: 46.5349 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 3.2247293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.193642
• LogD (pH = 7.4): 1.446177
• Log P: 2.2037845
• Molar Refractivity: 137.4748 cm^3

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 517 nm
• Fluorescence: λem 544 nm in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, ~95%
• Empirical Formula (Hill Notation): C26H26N2O3 · HClO4

DETAILS

Sigma Aldrich - 546062

Features and Benefits
Laser dye
Packaging
100 mg in glass bottle