1,3-Propanesultone CAS#: 1120-71-4; ChemWhat Code: 55528
Identification
| Product Name | 3-Aminopyridine |
| IUPAC Name | pyridin-3-amine |
| Molecular Structure |  |
| CAS Registry Number | 462-08-8 |
| EINECS Number | 207-322-2 |
| MDL Number | MFCD00006400 |
| Beilstein Registry Number | 105692 |
| Synonyms | 3-Pyridinamin;3-Pyridinamine;3-Pyridinamine;pyridin-3-amine;T6NJ CZ;3- Aminopyridine;3-Amino-pyridine;3-pyridylamine;Amino-3 pyridine;m-Aminopyridine;MS/MS-1064463;Pyridin-3-ylamine;Pyridine, 3-amino-;β-Aminopyridine 462-08-8 |
| Molecular Formula | C5H6N2 |
| Molecular Weight | 94.116 |
| InChI | InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2 |
| InChI Key | CUYKNJBYIJFRCU-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CN=C1)N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| EP3498694 | NEW BENZAMIDE DERIVATIVES AS PPAR-GAMMA MODULATORS | 2019 |
| WO2019/126730 | CHROMENOPYRIDINE DERIVATIVES AS PHOSPHATIDYLINOSITOL PHOSPHATE KINASE INHIBITORS | 2019 |
| US2018/230157 | PYRROLO[1,2-b]PYRIDAZINE DERIVATIVES | 2018 |
| WO2018/169373 | PYRROLOTRIAZINE DERIVATIVES AS KINASE INHIBITOR | 2018 |
| WO2018/203194 | DIAZABICYCLOOCTANE DERIVATIVES COMPRISING A QUATERNERY AMMONIUM GROUP FOR USE AS ANTIBACTERIAL AGENTS | 2018 |
Physical Data
| Appearance | Light yellow flaky solid |
| Solubility | It is soluble in water as well as soluble in alcohol, benzene. |
| Flash Point | 88 ºC |
| Refractive index | 1.5560 (estimate) |
| Sensitivity | Air Sensitive & Hygroscopic |
| Melting Point, °C | Solvent (Melting Point) |
| 64 | hexane |
| 55 – 57 | ethanol |
| 62 – 63 | aq. ethanol |
| 63 – 64 | benzene, petroleum ether |
| Boiling Point, °C |
| 251 |
| 250 – 252 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.14 | 4 | 25 |
| 1.2 | 4 | -190 |
| 1.24 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | CCl4 | 24.9 | 4-Fluorophenol |
| Stability constant of the complex with … | aq. HNO3 | 25 | AgNO3 |
| Enthalpy of association | acetonitrile | 25 | iodine |
| NMR spectrum of the complex | CDCl3 | Cu(2,4-dichloro-benzoate)2 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Comment (NMR Spectroscopy) |
| Chemical shifts | 1H | D2O | ||
| Chemical shifts | 13C | D2O | ||
| Chemical shifts | 1H | CDCl3 | ||
| Chemical shifts | 1H | CDCl3 | -63.2 – 56.9 | |
| Spin-spin coupling constants | CDCl3 | -63.2 – 56.9 | 1H-1H. | |
| NMR |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium azide In water; acetone at 20℃; for 1h; | 95% |
| With sodium azide In water; acetone at 20℃; for 24h; | 80% |
| With sodium azide In water; acetone at 20℃; for 24h; | |
| With sodium azide In water at 20℃; for 24h; | |
| With sodium azide In water; acetone at 20℃; for 24h; |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H302: Harmful if swallowed [Warning Acute toxicity, oral] H312: Harmful in contact with skin [Warning Acute toxicity, dermal] H350: May cause cancer [Danger Carcinogenicity] |
| Precautionary Statement Codes | P201, P202, P264, P270, P280, P281, P301+P312, P302+P352, P308+P313, P312, P322, P330, P363, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 6.1; Packaging Group: III; UN Number: 2811 |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 3 months |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 122.145 |
| logP | -0.786 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 51.75 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1,3-Propanesultone CAS#: 1120-71-4 is used in Electrolyte Additive of new energy electric vehicle battery. |
| 1,3-Propanesultone CAS#: 1120-71-4 cyclic alkylsulfonic etser for the preparation of N-alkylsulfonate derivatives of phenothiazine |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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