6-AMIDINO-2-NAPHTHOL METHANESULFONATE CAS#: 82957-06-0; ChemWhat Code: 17119
Identification
| Product Name | 6-AMIDINO-2-NAPHTHOL METHANESULFONATE |
| IUPAC Name | 6-hydroxynaphthalene-2-carboximidamide;methanesulfonic acid |
| Molecular Structure |  |
| CAS Registry Number | 82957-06-0 |
| MDL Number | MMFCD00143493 |
| Synonyms | 82957-06-0 6-Amidino-2-naphthol Methanesulfonate 6-Hydroxy-2-naphthimidamide methanesulfonate salt 6-Amidino-2-naphthol Methanesulfonic Acid 6-hydroxynaphthalene-2-carboximidamide;methanesulfonic acid MFCD00143493 6-Carbamimidoyl-2-naphthol Methanesulfonate 6-HYDROXYNAPHTHALENE-2-CARBOXIMIDAMIDE; METHANESULFONIC ACID 6-Hydroxy-2-naphthimidamide methanesulfonate 6-hydroxynaphthalene-2-carboxamidine mesylate SCHEMBL7342004 DTXSID80496245 BCP17034 AKOS015852380 AC-1837 CS-W014564 DS-13121 SY037595 DB-011491 A1193 F13872 EN300-7411272 A840477 6-Hydroxynaphthalene-2-carboximidamide Methanesulfonate Z3234818581 6-hydroxynaphthalene-2-carboximidamide methanesulfonic acid Methanesulfonic acid–6-(diaminomethylidene)naphthalen-2(6H)-one (1/1) |
| Molecular Formula | C12H14N2O4S |
| Molecular Weight | 9282.32 |
| InChI | InChI=1S/C11H10N2O.CH4O3S/c12-11(13)9-2-1-8-6-10(14)4-3-7(8)5-9;1-5(2,3)4/h1-6,14H,(H3,12,13);1H3,(H,2,3,4) |
| InChI Key | NLLGCELWCUFUFD-UHFFFAOYSA-N |
| Isomeric SMILES | CS(=O)(=O)O.C1=CC2=C(C=CC(=C2)O)C=C1C(=N)N |
Physical Data
| Appearance | White to Off-White powder |
| Melting Point, °C | Solvent (Melting Point) |
| 227 – 228 | |
| 227 – 229 | |
| 227 – 230 | |
| 227 – 228 | ethanol |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) |
| Chemical shifts, Spectrum | 1H | |
| Chemical shifts | 1H | cchloroform-d1 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | KBr |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: 6-cyano-2-naphthol; acetyl chloride In ethanol; tert-butyl methyl ether at 0 – 50℃; for 10h; Pinner Imino Ether Synthesis; Stage #2: With methanesulfonic acid In methanol; tert-butyl methyl ether Solvent; Experimental Procedure 3 Example 3: Take 800 ml of absolute ethanol in three bottles,The mixture was cooled to 0-5 ° C with stirring and 430 ml of acetyl chloride was added dropwise.Dropping completed, at 0 ~ 5 for a period of time, put 6-cyano-2-naphthol 85 g, 10 ° C for 10 hours, methyl tert-butyl ether was added and stirred for 1 hour to filter,The filter cake was washed with methyl tert-butyl ether, dried and mixed directly with ethanol, heated to 50 ,Dry ammonia was bubbled for 3 hours and evaporated to dryness under reduced pressure to give a yellow solid.The mixture was stirred with saturated sodium bicarbonate solution for a period of time, filtered, washed with water until neutral.Wet products suspended in methanol, dropping a certain amount of methanesulfonic acid solution,Methyl tert-butyl ether was added to precipitate a solid, which was filtered, washed with methyl tert-butyl ether,Recrystallization from ethanol gave 75 g of a yellow solid,The temperature of 227 ° C ~ 230 ° C,Yield 53%. | 53% |
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] |
| Precautionary Statement Codes | P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Store at 2~8 for long time |
| HS Code | |
| Storage | Store at 2~8 for long time |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 282.32 |
| logP | |
| HBA | 5 |
| HBD | 4 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 132.85 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
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Approved Manufacturers | |
| Caming Pharmaceutical Limited | http://www.caming.com/ |
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