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Carboxyfluorescein Succinimidyl Ester
CAS: 92557-81-8 | C25H15NO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92557-81-8
Molecular Formula:
C25H15NO9
Molecular Mass:
473.39 g/mol
Names and Synonyms:
Carboxyfluorescein Succinimidyl Ester
Spiro[isobenzofuran-1(3H),9′-[9H]xanthene]-6-carboxylic acid, 3′,6′-dihydroxy-3-oxo-, 2,5-dioxo-1-pyrrolidinyl ester
2,5-Pyrrolidinedione, 1-[[(3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-6-yl)carbonyl]oxy]-
Spiro[isobenzofuran-1(3H),9′-[9H]xanthene], 2,5-pyrrolidinedione deriv.
6-Carboxyfluorescein succinimidyl ester
Fluorescein-6-carboxylic acid N-succinimidyl ester
6-Carboxyfluorescein N-hydroxysuccinimide ester
(2,5-Dioxopyrrolidin-1-yl) 3′,6′-dihydroxy-1-oxospiro[2-benzofuran-3,9′-xanthene]-5-carboxylate
Identifiers:
SMILES:
O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChI:
InChI=1S/C25H15NO9/c27-13-2-5-16-19(10-13)33-20-11-14(28)3-6-17(20)25(16)18-9-12(1-4-15(18)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-6,9-11,27-28H,7-8H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.39 g/mol | CAS Common Chemistry |
| 473.39300000000026 g/mol | RDKit | |
| 473.07468105999993 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carboxyfluorescein_succinimidyl_ester | CAS Common Chemistry |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)C2=CC=C3C(=O)OC4(C5=CC=C(O)C=C5OC6=CC(O)=CC=C64)C3=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C25H15NO9/c27-13-2-5-16-19(10-13)33-20-11-14(28)3-6-17(20)25(16)18-9-12(1-4-15(18)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-6,9-11,27-28H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VDABVNMGKGUPEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Carboxyfluorescein succinimidyl ester | CAS Common Chemistry |
| Carboxyfluorescein succinimidyl ester | CAS Common Chemistry | |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 139.67 Ų | RDKit |
| LogP | 2.8866000000000014 | RDKit |
| Molar Refractivity | 114.5296 | RDKit |
