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2-Amino-5-Hydroxy-1,7-Naphthalenedisulfonic Acid
CAS: 6535-70-2 | C10H9NO7S2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6535-70-2
Molecular Formula:
C10H9NO7S2
Molecular Mass:
319.32 g/mol
Names and Synonyms:
2-Amino-5-Hydroxy-1,7-Naphthalenedisulfonic Acid
1,7-Naphthalenedisulfonic acid, 2-amino-5-hydroxy-
1-Naphthol-3,5-disulfonic acid, 6-amino-
2-Amino-5-hydroxy-1,7-naphthalenedisulfonic acid
6-Amino-1-hydroxy-3,5-naphthalenedisulfonic acid
6-Amino-1-naphthol-3,5-disulfonic acid
2-Amino-5-naphthol-1,7-disulfonic acid
7-Amino-4-hydroxynaphthalene-2,8-disulfonic acid
3-Amino-4,6-disulfo-8-hydroxynaphthalene
3-Amino-8-hydroxy-4,6-disulfonaphthalene
3-Amino-8-naphthol-4,6-disulfonic acid
8-Hydroxy-4,6-disulfo-3-aminonaphthalene
Identifiers:
SMILES:
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChI:
InChI=1S/C10H9NO7S2/c11-8-2-1-6-7(10(8)20(16,17)18)3-5(4-9(6)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
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 | 319.32 g/mol | CAS Common Chemistry |
| 319.31600000000003 g/mol | RDKit | |
| 318.982043628 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(O)=C2C=CC(N)=C(C2=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO7S2/c11-8-2-1-6-7(10(8)20(16,17)18)3-5(4-9(6)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=HIVUAOXLSJITPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-5-hydroxy-1,7-naphthalenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 154.98999999999998 Ų | RDKit |
| LogP | 0.6210000000000002 | RDKit |
| Molar Refractivity | 69.65440000000002 | RDKit |
