Pyrroloquinoline quinone CAS#: 72909-34-3; ChemWhat Code: 25358
Identification
| Product Name | Pyrroloquinoline quinone |
| IUPAC Name | 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid |
| Molecular Structure |  |
| CAS Registry Number | 72909-34-3 |
| EINECS Number | No data available |
| MDL Number | MFCD00043125 |
| Beilstein Registry Number | No data available |
| Synonyms | pyrroloquinoline quinonePqq |
| Molecular Formula | C14H6N2O8 |
| Molecular Weight | 330.21 |
| InChI | InChI=1S/C14H6N2O8/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) |
| InChI Key | MMXZSJMASHPLLR-UHFFFAOYSA-N |
| Canonical SMILES | c1c2c([nH]c1C(=O)O)-c3c(cc(nc3C(=O)C2=O)C(=O)O)C(=O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2018/147200 | METHOD OF INDUCING AUTOPHAGY | 2018 |
| US9273335 | Compositions comprising a polypeptide having cellulolytic enhancing activity and a quinone compound and uses thereof | 2016 |
| EP256472 | Cosmetic agent for application to skin | 1988 |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 150 |
| Boiling Point, °C |
| 251 |
| 250 – 252 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Partner (Association (MCS)) |
| UV/VIS spectrum of the complex | methanol | pyridoxamine |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | d7-N,N-dimethylformamide | 400 | |
| Chemical shifts, Spectrum | 13C | d7-N,N-dimethylformamide | 101 | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 300 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands,Spectrum | neat (no solvent, solid phase) | |
| Spectrum | KBr | 4000 – 500 cm**(-1) |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), high resolution mass spectrometry (HRMS), spectrum |
| spectrum |
| liquid chromatography mass spectrometry (LCMS), spectrum |
| electrospray ionisation (ESI), spectrum |
| spectrum, negative ion spectroscopy, tandem mass spectrometry |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | water | ||
| Spectrum | dimethyl sulfoxide | ||
| Spectrum | N,N-dimethyl-formamide | ||
| Spectrum | various solvent(s) | 200 – 600 nm |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium carbonate In water at 30℃; for 24h; | 100% |
| With water; potassium carbonate In water at 25 – 80℃; Green chemistry; Industrial scale; | 91% |
| With potassium carbonate In water at 25 – 80℃; for 12h; | 91% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 330.21 |
| logP | -2.387 |
| HBA | 10 |
| HBD | 4 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 174.72 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 1 |
| Use Pattern |
| Pyrroloquinoline quinone CAS#: 72909-34-3 used as the dietary additives and health products. |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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