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

• ChemBase ID: 162725
• Molecular Formular: C26H24BrN3O4
• Molecular Mass: 522.39046
• Monoisotopic Mass: 521.09501826
• SMILES: c12c(C3(c4c(O1)cc(cc4)N(C)C)c1c(C(=O)O3)ccc(c1)NC(=O)CBr)ccc(c2)N(C)C
• Canonical SMILES: BrCC(=O)Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)N(C)C)N(C)C
• InChI: InChI=1S/C26H24BrN3O4/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: GTTKKUNIKVMXMX-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-bromoacetamide
• IUPAC Traditional name: N-[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-yl]-2-bromoacetamide
• Synonyms: N-[3',6'-Bis(dimethylamino)-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-6-yl]-2-bromo-acetamide; 6-[Bromoacetamido]tetramethyl Rhodamine

Database IDs

• CAS Number: 166442-39-3
• PubChem SID: 162256860
• PubChem CID: 4186360

CALCULATED PROPERTIES

• Acid pKa: 12.888678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.656447
• LogD (pH = 7.4): 4.6640124
• Log P: 4.6641107
• Molar Refractivity: 138.7152 cm^3
• Polarizability: 50.378883 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; Slightly Soluble in Methanol
• Apperance: Dark Green Powder
• Melting Point: >300°C

DETAILS

Toronto Research Chemicals - B679055

Synthetic intermediate