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Molecule
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
Identifiers
CAS Registry Number
122628-50-6
SMILES
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2.[Na].[Na]
InChI Key
MKPHMOAXBWUCGG-UHFFFAOYSA-N
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);;
Names and Synonyms
- 1H-Pyrrolo[2,3-F]Quinoline-2,7,9-Tricarboxylic Acid, 4,5-Dihydro-4,5-Dioxo-, Sodium Salt (1:2) Synonym
- 1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, sodium salt (1:2) Synonym
- 1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, disodium salt Synonym
- Pyrroloquinolinequinone disodium salt Synonym
- BioPQQ Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.19 g/mol | CAS Common Chemistry |
| 376.18800000000005 g/mol | RDKit | |
| 376.188 g/mol | RDKit | |
| 379.212 g/mol | chempirical lib | |
| 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 |
| 174.72 Ų | RDKit | |
| 170.4 Ų | chempirical lib | |
| LogP | -0.21129999999999982 | RDKit |
| -0.2113 | RDKit | |
| Molar Refractivity | 85.07060000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 375.99195371200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 376.19 g/mol. Edit any field — others recompute live.
