5-amino-3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 160494
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: c1(ccc2c(c1)Oc1c(C32c2c(C(=O)O3)cc(cc2)N)ccc(c1)N(C)C)N(C)C
• Canonical SMILES: Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)N(C)C)N(C)C
• InChI: InChI=1S/C24H23N3O3/c1-26(2)15-6-9-19-21(12-15)29-22-13-16(27(3)4)7-10-20(22)24(19)18-8-5-14(25)11-17(18)23(28)30-24/h5-13H,25H2,1-4H3
• InChIKey: SCDBRTCWHLGIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 5-amino-3',6'-bis(dimethylamino)spiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: 5-Amino-3',6'-bis(dimethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one; 5-Aminotetramethyl Rhodamine

Database IDs

• CAS Number: 167095-10-5
• PubChem SID: 162254629
• PubChem CID: 5100690

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.866462
• LogD (pH = 7.4): 3.874532
• Log P: 3.8746352
• Molar Refractivity: 120.8159 cm^3
• Polarizability: 43.97161 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A630300

Synthetic Intermediate