기본 정보
- CAS
857629-79-9- 표준 SMILES
CCOc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O- InChIKey
FGJZUPPLPIHQSE-KPKJPENVSA-N- 분자식
- C16H19N3O5
- 평균 분자량
- 333.34 g/mol
- 단동위원소 질량
- 333.13247072
개요
3-O-ethylentacapone is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. It is a nitrile, a monocarboxylic acid amide, an aromatic ether and a member of 2-nitrophenols. It is functionally related to an entacapone and a 5-nitrovanillin.
이름 및 식별자
- 우선 이름
- 3-O-ethylentacapone
- IUPAC
- (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
- 영어명
- (2E)-2-Cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide
- 분자식
- C16H19N3O5
- 분자량
- 333.34
이름 및 동의어
3-O-ethylentacapone857629-79-9Entacapone EP Impurity DUNII-8KYH8530PC(2E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide8KYH8530PC(E)-2-Cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylacrylamide(2E)-2-Cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamideN,N-diethyl-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)acrylamide(2E)-2-Cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide; Entacapone Imp. D (EP); Entacapone Impurity DSCHEMBL4855680CHEBI:48380
이름 더 보기
Entacapone impurity D(2E)-2-Cyano-3-(3-ethoxy-4-hydroxy-Entacapone Impurity 4（Entacapone EP Impurity A）Entacapone Impurity 4（Entacapone EP Impurity D）Entacapone Impurity 20(Entacapone EP Impurity D)(E)-N,N-diethyl-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)acrylamide
DTXSID60235058(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamideENTACAPONE IMPURITY D [EP IMPURITY]Q215469842-PROPENAMIDE, 2-CYANO-3-(3-ETHOXY-4-HYDROXY-5-NITROPHENYL)-N,N-DIETHYL-, (2E)-
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 119 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 530
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.
화학 및 산업
응용 분야
용도(2E)-2-Cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide is an impurity of Entacapone (E558500), a peripherally acting inhibitor of catechol-O-methyl transferase (COMT), an enzyme involved in the metabolism of catecholamine neurotransmitters and related drugs. Antiparkinsonian.
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