기본 정보
- 표준 SMILES
c1nnco1- InChIKey
FKASFBLJDCHBNZ-UHFFFAOYSA-N- 분자식
- C2H2N2O
- 평균 분자량
- 70.05 g/mol
- 단동위원소 질량
- 70.01671268
개요
structure in first source
이름 및 식별자
- 우선 이름
- 1,3,4-Oxadiazole
- IUPAC
- 1,3,4-oxadiazole
- 현지명
- 옥디아졸
- 영어명
- 1,3,4-oxadiazole
- 분자식
- C2H2N2O
- 분자량
- 70.05
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
288-99-3- PubChem CID
- 97428
- DTXSID
DTXSID10182987- UNII
- 20O2F20OUR
- EC Number
- 873-098-3
- Nikkaji
- J327.198F
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 38.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 5
- 형식 전하
- 0
- 복잡도
- 26.8
실험 및 물리화학적 성질
물리화학적 성질
- 끓는 점
- 121.44 °C · 121.44°C (rough estimate)
- 밀도
- 1.2619 · 1.2619 (rough estimate)
- 굴절률
- 1.43 · 1.4300 (estimate)
- 저장 조건
- Refrigerator, Under inert atmosphere
- 용해도
- 클로로포름, 메탄올(약간)에 용해됨
- 물리적 상태
- 기름
- 산도 계수 (pKa)
- -3.82 · -3.82±0.22(Predicted)
- 색상
- 무색
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315
화학 및 산업
응용 분야
개요1,3,4-Oxadiazole is a five-membered, conjugated, planar, stable heteroaromatic, comprised of two adjacent nitrogen atoms at the 3,4-positions with one oxygen atom and two vicinal carbon atoms. Each nitrogen atom in the ring is one carbon apart from the oxygen heteroatom. The 1,3,4-oxadiazole ring is electron deficient due to the presence of two pyridine-like nitrogen atoms in the ring and as a result its chemical properties are unlike those of furan as evidenced from the downfield chemical shift of C2(5)H at δ 8.73 ppm (CDCl3) of the parent 1,3,4-oxadiazole. The presence of two electronegative nitrogen atoms deactivates the ring, making electrophilic substitution difficult in the ring at the C2- and C5-positions. From a medicinal chemistry point of view, it is a very important molecule because it is a surrogate of carboxylic acids, esters, and carboxamides and displays a wide spectrum of pharmacological activities.
용도1,3,4-Oxadiazole has therapeutic potential with antibacterial, anti-mycobacterial, antitumor, anti-viral and antioxidant activity.
제조 방법
A solution of potassium hydroxide (4 pellets) was made in absolute ethanol (40ml) & poured into a round bottom flask. 10g of prepared hydrazide and 10ml of carbon disulphide was added in the round bottom flask. Condenser was adjusted and allowed to reflux for 6-8 hours. Reaction progress was checked at regular intervals by using TLC procedure with the use of varying ratio of n-hexane & ethyl acetate. As the reaction got completed, 20ml of chilled distilled water and a very small amount of dil. Sulfuric acid (H2SO4) to maintain the pH 2-3 in order to remove un-reacted base. Solid precipitates were obtained on vigorous shaking and filtered. Product was dried, collected &calculated.
상·하류 제품 정보
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