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1H-Pyrrolo[2,3-F]Quinoline-2,7,9-Tricarboxylic Acid, 4,5-Dihydro-4,5-Dioxo-, Sodium Salt (1:2)
CAS: 122628-50-6 | C14H6N2Na2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122628-50-6
Molecular Formula:
C14H6N2Na2O8
Molecular Mass:
376.19 g/mol
Names and Synonyms:
1H-Pyrrolo[2,3-F]Quinoline-2,7,9-Tricarboxylic Acid, 4,5-Dihydro-4,5-Dioxo-, Sodium Salt (1:2)
1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, sodium salt (1:2)
1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, disodium salt
Pyrroloquinolinequinone disodium salt
BioPQQ
Identifiers:
SMILES:
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2.[Na].[Na]
InChI:
InChI=1S/C14H6N2O8.2Na/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18;;/h1-2,15H,(H,19,20)(H,21,22)(H,23,24);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 376.19 g/mol | CAS Common Chemistry |
| 376.18800000000005 g/mol | RDKit | |
| 375.99195371200005 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C=1N=C2C(=O)C(=O)C=3C=C(NC3C2=C(C1)C(=O)O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H6N2O8.2Na/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18;;/h1-2,15H,(H,19,20)(H,21,22)(H,23,24);; | CAS Common Chemistry |
| InChI Key | InChIKey=MKPHMOAXBWUCGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 174.71999999999997 Ų | RDKit |
| LogP | -0.21129999999999982 | RDKit |
| Molar Refractivity | 85.07060000000001 | RDKit |
