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6-Amino-3′,6′-Dihydroxyspiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One
CAS: 51649-83-3 | C20H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51649-83-3
Molecular Formula:
C20H13NO5
Molecular Mass:
347.33 g/mol
Names and Synonyms:
6-Amino-3′,6′-Dihydroxyspiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 6-amino-3′,6′-dihydroxy-
Fluorescein amine II
Fluorescein, 6-amino-
6-Amino-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one
5-Aminofluorescein
Fluorescein amine isomer II
6-Aminofluorescein
Identifiers:
SMILES:
Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChI:
InChI=1S/C20H13NO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H,21H2
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 | 347.33 g/mol | CAS Common Chemistry |
| 347.3260000000001 g/mol | RDKit | |
| 347.079372516 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(O)C=C3OC4=CC(O)=CC=C42)C5=CC(N)=CC=C15 | CAS Common Chemistry |
| InChI | InChI=1S/C20H13NO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H,21H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YOAWSYSKQHLFPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Amino-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 102.01 Ų | RDKit |
| LogP | 3.248000000000001 | RDKit |
| Molar Refractivity | 92.43950000000001 | RDKit |
