CYTISINE CAS#: 485-35-8; 凯望编码 (ChemWhat Code): 82242
Identification
| 英文名 | CYTISINE |
| IUPAC Name | (1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| 分子结构 |  |
| CAS编号 | 485-35-8 |
| EINECS Number | 207-616-0 |
| MDL Number | MFCD00136048 |
| Beilstein Registry Number | 105692 |
| 别名 | cytisine(1R-cis)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one(–)-cytisinecytisinicline |
| 分子式 | C11H14N2O |
| 分子量 | 190.246 |
| InChI | InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 |
| InChI Key | ANJTVLIZGCUXLD-DTWKUNHWSA-N |
| Canonical SMILES | O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN115477624 | Preparation method of arylamine compound | 2022 |
| WO2007/100430 | CYTISINE AND ACETYLCHOLINE ANALOGS AND METHODS OF TREATING MOOD DISORDERS | 2007 |
Physical Data
| Appearance | White powder |
| Solubility | 439g/l |
| Flash Point | No data available |
| Refractive index | 1.5700 (estimate) |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 152 | |
| 153 | acetone |
| 148 – 154 | |
| 155 – 156 |
| Boiling Point, °C |
| 251 |
| 250 – 252 |
| Measurement Temperature, °C | Type (Density) |
| -173.16 | crystallographic |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | benzene | 6.85 – 56.85 | Eu(fod)3 |
| Further physical properties of the complex | benzene | 6.85 – 56.85 | Eu(fod)3 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C |
| Chemical shifts, Spectrum | 1H | water-d2 | 19.84 |
| Chemical shifts | 13C | water-d2 | 19.84 |
| Spectrum | 1H | dimethylsulfoxide-d6 | 24.84 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands, Spectrum | potassium bromide | |
| Spectrum | potassium bromide | 14.85 – 54.85 |
| ATR (attenuated total reflectance), Intensity of IR bands, Bands |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
| liquid chromatography mass spectrometry (LCMS), time-of-flight mass spectra (TOFMS), tandem mass spectrometry, electrospray ionisation (ESI), spectrum |
| time-of-flight mass spectra (TOFMS), high resolution mass spectrometry (HRMS), liquid chromatography mass spectrometry (LCMS), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | ethanol | |||
| Band assignment, Spectrum | hexane | 322 | 6070 | |
| Spectrum | 232.3, 304.7 | 5740 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium carbonate In acetonitrile for 20h; Reflux; | 99% |
| With potassium carbonate In acetonitrile for 5h; Heating; | 94% |
| With potassium carbonate In acetonitrile for 5h; Heating;With potassium carbonate In acetonitrile for 5h; Reflux; Inert atmosphere; | 94% |
| With potassium carbonate In acetonitrile at 20℃; for 16h; Inert atmosphere; | 90% |
| With sodium carbonate In dichloromethane; water for 4h; Heating; | 77% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (90.8%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (90.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (89.5%): 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, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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 | |
| 分子量 | 190.245 |
| logP | -0.251 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 32.34 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Cytisine (CAS 485-35-8) is a naturally occurring alkaloid derived from leguminous plants. It is primarily used as a smoking cessation aid due to its role as a partial agonist of nicotinic acetylcholine receptors, helping to reduce nicotine withdrawal symptoms and cravings. In addition, cytisine serves as a valuable tool in neuropharmacological research and is widely applied in the development of novel smoking cessation drugs. |
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