6-amino-9-(2-carboxyphenyl)-3H-xanthen-3-iminium chloride

• ChemBase ID: 177503
• Molecular Formular: C20H15ClN2O3
• Molecular Mass: 366.7977
• Monoisotopic Mass: 366.07712003
• SMILES: c1(=[NH2+])ccc2c(c1)oc1c(c2c2c(cccc2)C(=O)O)ccc(c1)N.[Cl-]
• Canonical SMILES: Nc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)ccc(=[NH2+])c1.[Cl-]
• InChI: InChI=1S/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,21H,22H2,(H,23,24);1H
• InChIKey: JNGRENQDBKMCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-9-(2-carboxyphenyl)-3H-xanthen-3-iminium chloride
• IUPAC Traditional name: 6-amino-9-(2-carboxyphenyl)xanthen-3-iminium chloride
• Synonyms: 3,6-Diamino-9-(2-carboxyphenyl)xanthylium Chloride; 2-(6-Amino-3-imino-3H-xanthen-9-yl)benzoic Acid Monohydrochloride; R 110; RH 110; Rhodamine 560; Rhodamine N; Rhodamine 110

Database IDs

• CAS Number: 13558-31-1
• PubChem SID: 164233413
• PubChem CID: 65203

CALCULATED PROPERTIES

• Acid pKa: 3.4765546
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14167747
• LogD (pH = 7.4): -0.2177137
• Log P: -0.1417112
• Molar Refractivity: 119.4041 cm^3
• Polarizability: 35.84502 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Toronto Research Chemicals - R318580

Rhodamine 110 is a fluorescent dye used as AP- and exopeptidase substrates for flow cytometric measurements.

REFERENCES

• Ganesh S., et al.: Cytometry, 20, 334 (1995)