기본 정보
- CAS
7206-76-0- 표준 SMILES
CCC(C(N)=O)(C(N)=O)c1ccccc1- InChIKey
JFZHPFOXAAIUMB-UHFFFAOYSA-N- 분자식
- C11H14N2O2
- 평균 분자량
- 206.24 g/mol
- 단동위원소 질량
- 206.10552769
개요
2-phenyl-2-ethylmalondiamide is a white crystalline solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Phenylethylmalonamide
- IUPAC
- 2-ethyl-2-phenylpropanediamide
- 현지명
- 2-에틸-2-페닐말론아미드
- 영어명
- 2-Ethyl-2-phenylmalonamide
- 분자식
- C11H14N2O2
- 분자량
- 206.24
이름 및 동의어
2-Ethyl-2-phenylmalonamidePhenylethylmalonamide7206-76-0PEMA2-ETHYL-2-PHENYLPROPANEDIAMIDEPhenylethylmalondiamidePropanediamide, 2-ethyl-2-phenyl-2-Phenyl-2-ethylmalondiamidePEMA (amide)Malonamide, 2-ethyl-2-phenyl-2-Ethyl-2-phenylmalondiamide2-ethyl-2-phenyl-propanediamide
이름 더 보기
2-에틸-2-페닐말론아미드pema(amide)Primidone Impurity APrimidone, M(diamide)Primidone EP Impurity APhenobarbital Impurity 5
Ethylphenylmalondiamide2-Phenyl-2-ethylmalonamideDTXSID302588567CFD7341WEthylphenylmalonamide2 Ethyl 2 PhenylmalonamideRefChem:173058DTXCID505885
데이터베이스 식별자
- CAS
7206-76-0- PubChem CID
- 23611
- DTXSID
DTXSID3025885- ChEMBL
CHEMBL249467- ChEBI
CHEBI:8097- UNII
- 67CFD7341W
- EC Number
- 230-583-9
- Nikkaji
- J125.795A
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 86.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 243
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Metabolite of Primidone
LogP0.13
Solubilityless than 0.1 mg/mL at 64 °F (NTP, 1992)
Melting Point201 to 226 °F (possible decomposition) (NTP, 1992)
Physical Description2-phenyl-2-ethylmalondiamide is a white crystalline solid. (NTP, 1992)
물리화학적 성질
- 녹는점
- 120 °C · 120°C
- 끓는 점
- 440.9 · 440.9±45.0 °C(Predicted)
- 밀도
- 1.183 · 1.183±0.06 g/cm3(Predicted)
- 인화점
- 113 °C · 113 °C
- 저장 조건
- Refrigerator
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 14.98 · 14.98±0.50(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 수용성
- 18 °C에서 · 18°C에서 <0.01g/100mL
- 안정성
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health Hazards
SYMPTOMS: Symptoms of exposure to a related compound through ingestion may include sedation, vertigo, dizziness, nausea, vomiting, ataxia, diplopia, nystagmus, an acute feeling of intoxication and, rarely, maculopapular and morbilliform rash, leukopenia, thrombocytopenia, systemic lupus erythematosus, lymphadenopathy, acute psychotic reactions, hemorrhagic disease in the neonate, megaloblastic anemia and osteomalacia. (NTP, 1992)
Reactive GroupAmides and Imides
Reactivity Profile
2-PHENYL-2-ETHYLMALONDIAMIDE is an amide. Amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 및 보호
화학 및 산업
응용 분야
용도A metabolite of Primidone
일반 설명White crystalline solid.
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