1-Amino-1-cyclopropanecarbonitrile hydrochloride CAS#: 127946-77-4; 凯望编码 (ChemWhat Code): 22751
Identification
| 英文名 | 1-Amino-1-cyclopropanecarbonitrile hydrochloride |
| IUPAC Name | 1-aminocyclopropane-1-carbonitrile;hydrochloride |
| 分子结构 |  |
| CAS编号 | 127946-77-4 |
| MDL Number | MFCD04114063 |
| 别名 | 1-amino-1-cyclopropanecarbonitrile hydrochloride, 1-amino-cyclopropanecarbonitrile hydrogen chloride, 1-amino-1-cyclopropane-carbonitrile hydrochloride, 1-aminocyclopropanecarbonitrile monohydrochloride, 1-azanylcyclopropane-1-carbonitrile hydrochloride, 1-amino-1-cyclopropahecarbonitrile hydrochloride, 1-aminocyclopropane-1-carbonitrile hydrochloride |
| 分子式 | C4H7N2Cl |
| 分子量 | 118.566 |
| InChI | InChI=1S/C4H6N2.ClH/c5-3-4(6)1-2-4;/h1-2,6H2;1H |
| InChI Key | PCEIEQLJYDMRFZ-UHFFFAOYSA-N |
| Canonical SMILES | C1CC1(C#N)N.Cl |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2013/123512 | PROCESS FOR THE PREPARATION OF PROLINE DERIVATIVES | 2013 |
| US2014/88167 | INDOLECARBOXAMIDES AND BENZIMIDAZOLECARBOXAMIDES AS INSECTICIDES AND ACARICIDES | 2014 |
| US2014/275154 | Novel Compounds for the Treatment of Hepatitis C | 2014 |
| EP2832734 | HETEROCYCLIC COMPOUND | 2015 |
| US2015/99719 | CATHEPSIN CYSTEINE PROTEASE INHIBITORS | 2015 |
| WO2006/60494 | HALOALKYL CONTAINING COMPOUNDS AS CYSTEINE PROTEASE INHIBITORS | 2006 |
| WO2006/128287 | FLUOROALKYLAMINE DERIVATIVES AS CATHEPSIN INHIBITORS | 2006 |
Physical Data
| Appearance | White to off-white powder |
| Vapour Density | 4.09 – (Air = 1.0) |
| Melting Point, °C | Solvent (Melting Point) |
| 223 | diethyl ether, methanol |
| 170 – 172 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | 2150 cm**(-1) | |
| Bands | KBr | 2950 – 2150 cm**(-1) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With hydrogenchloride In ethanol; water at 50℃; Experimental Procedure Add 350 g of N,N-diphenylsulfonylaminocyclopropanenitrile and 700 mL of ethanol to the reaction flask. Introduce dry hydrogen chloride gas at 50°C After monitoring the disappearance of the raw materials, the reaction system was cooled to 0°C to precipitate a large amount of white solids. Filter to obtain 113 g of 1-amino-1-cyclopropanenitrile hydrochloride. Yield 97percent, Purity 99.0percent. | 97% |
Safety and Hazards
| Pictogram(s) |     |
| Signal | Danger |
| GHS Hazard Statements | H228: Flammable solid [Danger Flammable solids] H301+H311+H331: Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301: Toxic if swallowed [Danger Acute toxicity, oral] H302: Harmful if swallowed [Warning Acute toxicity, oral] H311: Toxic in contact with skin [Danger Acute toxicity, dermal] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331: Toxic if inhaled [Danger Acute toxicity, inhalation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P210, P240, P241, P261, P264, P270, P271, P272, P280, P301+P310, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P333+P313, P337+P313, P361, P363, P370+P378, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Classified as Class 6.1 dangerous product; UN number: 3439; Packing group: III |
| HS Code | 292690 |
| Storage | Under the room temperature and away from light |
| Shelf Life | |
| Market Price |
| Use Pattern |
| 1-Amino-1-cyclopropanecarbonitrile hydrochloride CAS#: 127946-77-4 is an Intermediate of API odanacatib. |
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