N-[3',6'-bis(dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-yl]-2-chloroacetamide

• ChemBase ID: 164077
• Molecular Formular: C26H24ClN3O4
• Molecular Mass: 477.93946
• Monoisotopic Mass: 477.14553394
• SMILES: c1(ccc2c(c1)Oc1c(C32c2c(C(=O)O3)ccc(c2)NC(=O)CCl)ccc(c1)N(C)C)N(C)C
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)N(C)C)N(C)C
• InChI: InChI=1S/C26H24ClN3O4/c1-29(2)16-6-9-19-22(12-16)33-23-13-17(30(3)4)7-10-20(23)26(19)21-11-15(28-24(31)14-27)5-8-18(21)25(32)34-26/h5-13H,14H2,1-4H3,(H,28,31)
• InChIKey: SLLQGIJLQWWVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3',6'-bis(dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-yl]-2-chloroacetamide
• Synonyms: 6-Chloroacetamido-3’,6’-bis(dimethylamino)spiro[1’,3’-dihydroisobenzofuran-1,9’-xanthen]-3-one; N-[3',6'-Bis(dimethylamino)-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-6-yl]-2-chloroacetamide; 6-Chloroacetamidotetramethyl Rhodamine

Database IDs

• CAS Number: 159435-08-2
• PubChem SID: 162258212
• PubChem CID: 29975704

CALCULATED PROPERTIES

• Acid pKa: 12.719481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4709516
• LogD (pH = 7.4): 4.4785166
• Log P: 4.4786153
• Molar Refractivity: 135.7317 cm^3
• Polarizability: 49.549656 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide
• Apperance: Purple Solid

DETAILS

Toronto Research Chemicals - C363230

Derivative of 6-IATR.

REFERENCES

• Corrie, J.E.T., and Craik, J.S.: J. Chem. Soc. Perkin Trans. 1, 2967 (1994)