AZETAN-2-ONE hcl
Azetidin-3-ol HCl
CAS: 18621-18-6
Molecular Formula: C3H8ClNO
AZETAN-2-ONE hcl - Names and Identifiers
| Name | Azetidin-3-ol HCl |
| Synonyms | AZETAN-2-ONE AZETAN-2-ONE hcl Azetidin-3-ol HCl 3-HYDROXYAZETIDINE HCL 3-Hydroxyazetidine.Hcl 3-AZETIDINOL HYDROCHLORIDE AZETIDIN-3-OL HYDROCHLORIDE 3-HYDROXYAZETIDINE HYDROCHLORIDE AZETIDIN-3-OL, HYDROCHLORIDE SALT 3-(Hydroxy)azetidine Hydrochloride 3-hydroxyazacyclobutane hydrochloride |
| CAS | 18621-18-6 |
| EINECS | 628-004-3 |
| InChI | InChI=1/C3H7NO.ClH/c5-3-1-4-2-3;/h3-5H,1-2H2;1H |
| InChIKey | UQUPQEUNHVVNKW-UHFFFAOYSA-N |
AZETAN-2-ONE hcl - Physico-chemical Properties
| Molecular Formula | C3H8ClNO |
| Molar Mass | 109.55 |
| Melting Point | 85-90 °C |
| Boling Point | 170.7°C at 760 mmHg |
| Flash Point | 120.4°C |
| Water Solubility | Soluble in water, DMSO, methanol. |
| Solubility | DMSO (Slightly), Methanol (Slightly), Water (Slightly) |
| Vapor Presure | 0.464mmHg at 25°C |
| Appearance | White crystalline powder |
| Color | White to Off-White |
| Storage Condition | Keep in dark place,Sealed in dry,Room Temperature |
| Stability | Hygroscopic |
| Sensitive | Hygroscopic |
| MDL | MFCD02683887 |
| Physical and Chemical Properties | White crystals |
AZETAN-2-ONE hcl - Risk and Safety
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R41 - Risk of serious damage to eyes R37/38 - Irritating to respiratory system and skin. R22 - Harmful if swallowed |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. |
| UN IDs | UN1759 |
| WGK Germany | 3 |
| HS Code | 29339900 |
| Hazard Note | Harmful/Corrosive |
| Hazard Class | IRRITANT |
AZETAN-2-ONE hcl - Reference Information
| Introduction | 3-hydroxyazetane hydrochloride is an important intermediate for the synthesis of barectinib. After multi-step reactions, barectinib is finally obtained. Barexitinib is approved by the European Union, single or in combination with methotrexate, for the treatment of adults with moderate to severe active rheumatoid arthritis who are deficient or intolerant to one or more antirheumatic drugs (DMARDs). |
| Application | 3-hydroxyazetane hydrochloride is a hydrocarbon derivative, which can be used as a pharmaceutical intermediate. |
| preparation | step 1, preparation of triphenylmethylamine (formula II) 1L of 25% ammonia water is added to the 2L reaction bottle, then 100g of triphenylchloromethane (formula I) is added in batches, the temperature is controlled to be 20-35 ℃, after 2 hours of reaction, 500ml of dichloromethane is added, the organic phase is extracted with saturated sodium chloride, the organic phase is dried and concentrated, 88g white solid was obtained. The synthesized white solid is analyzed by nuclear magnetic resonance hydrogen spectrum, and the characterization data of nuclear magnetic resonance hydrogen spectrum are as follows: 1HNMR(400MHz,CDCl3)δ7.27-7.33(m,15H). After analysis, the synthesized compound is triphenylmethylamine shown in formula II. Among them, the purity of the synthesized triphenylmethylamine is 98.5% and the yield is 95%. Step 2, Preparation of N-(Trityl)-3-Hydroxyazetane (Formula IV) 3L three-mouth bottle Add triphenylmethylamine (Formula II)(259.3g,1mol), isopropanol (1300ml) and epichlorohydrin (111g,1.2mol) in Step 1, then stir and react at room temperature for 10h, add potassium carbonate (276g,2mol), raise the temperature by 85 ℃, and react for 10h; Cooling, filtering, concentrate to dry under reduced pressure to give 268g of white solids. White solids are analyzed by nuclear magnetic resonance hydrogen spectrum. The characterization data of nuclear magnetic resonance hydrogen spectrum are as follows: 1HNMR(400MHz,DMSO-d6)δ7.47-7.06(m,15H),5.08(s,1H),4.22(m,1H),3.35-3.30(m,2H),2.42(td,J = 5.7,1.9Hz,2H)). After analysis, the synthesized compound is N-(trityl)-3-hydroxyazetane shown in formula IV. Among them, the purity of the synthesized N-(trityl)-3-hydroxyazetane was 99.5%(HPLC) and the yield was 85%. Step 3, Preparation of 3-Hydroxyazetane Hydrochloride (Formula V) Add N-(trityl)-3-hydroxyazetane (Formula IV)(200g,0.634mol) and chloroform (1600ml) provided in Step 2 to a 3L three-mouth bottle, control the temperature to 0-5℃, introduce 80g of hydrogen chloride gas, react for 7h, filter and dry to obtain 66g of white solid. The synthesized white solid was analyzed by nuclear magnetic resonance hydrogen spectrum. The characterization data of nuclear magnetic resonance hydrogen spectrum are as follows: 1HNMR(400MHz,DMSO-D6)δ:3.73(2H,br),3.93-4.03(2H,m),4.47-4.55(1H,m),6.21(1H,d,J = 6.3Hz),9.12(2H,br). After analysis, the synthesized white solid is 3-hydroxyazetane hydrochloride as shown in formula V. |
Last Update：2024-04-09 20:15:17
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