3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-10λ4-xanthen-10-ylium chloride

• ChemBase ID: 129263
• Molecular Formular: C21H17ClN2O3
• Molecular Mass: 380.82428
• Monoisotopic Mass: 380.09277009
• SMILES: [Cl-].COC(=O)c1ccccc1c1c2ccc(N)cc2[o+]c2cc(N)ccc12
• Canonical SMILES: COC(=O)c1ccccc1c1c2ccc(cc2[o+]c2c1ccc(c2)N)N.[Cl-]
• InChI: InChI=1S/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1
• InChIKey: TUFFYSFVSYUHPA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-10λ^4-xanthen-10-ylium chloride
• IUPAC Traditional name: 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-10λ^4-xanthen-10-ylium chloride
• Synonyms: Rhodamine 123, EINECS 263-687-8, RH 123, LS-162564, C11190; Rhodamine 123

Database IDs

• CAS Number: 62669-70-9
• PubChem SID: 162223557
• PubChem CID: 65217
• CHEMBL: 8828
• Chemspider ID: 13726662
• Wikipedia Title: Rhodamine_123

CALCULATED PROPERTIES

• Acid pKa: 19.284664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.008136
• LogD (pH = 7.4): 4.008143
• Log P: 4.0081434
• Molar Refractivity: 103.1763 cm^3
• Polarizability: 41.62586 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 20 g/l in ethanol
• Melting Point: 235 °C