기본 정보
- CAS
42861-47-2- 표준 SMILES
CCN(CCC(=O)OCCOC)c1cc(NC(C)=O)c(N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC- InChIKey
LOBGJBGIERWYHR-UHFFFAOYSA-N- 분자식
- C23H27BrN6O9
- 평균 분자량
- 611.4 g/mol
- 단동위원소 질량
- 610.10228854
이름 및 식별자
- 우선 이름
- beta-Alanine, N-(5-(acetylamino)-4-(2-(2-bromo-4,6-dinitrophenyl)diazenyl)-2-methoxyphenyl)-N-ethyl-, 2-methoxyethyl ester
- IUPAC
- 2-methoxyethyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
- 영어명
- 2-methoxyethyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-N-ethyl-beta-alaninate
- 분자식
- C23H27BrN6O9
- 분자량
- 611.4
이름 및 동의어
EINECS 255-972-0DTXSID7068423.beta.-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-N-ethyl-, 2-methoxyethyl esterbeta-Alanine, N-(5-(acetylamino)-4-((2-bromo-4,6-dinitrophenyl)azo)-2-methoxyphenyl)-N-ethyl-, 2-methoxyethyl esterbeta-Alanine, N-(5-(acetylamino)-4-(2-(2-bromo-4,6-dinitrophenyl)diazenyl)-2-methoxyphenyl)-N-ethyl-, 2-methoxyethyl esterN-Ethyl-N-(4-((2-bromo-4,6-dinitrophenyl)azo)-5-(acetylamino)-2-methoxyphenyl)-beta-alanine 2-methoxyethyl esterN-Ethyl-N-(4-((2-bromo-4,6-dinitrophenyl)azo)-5-(acetylamino)-2-methoxyphenyl)-beta-alanine, 2-methoxyethyl esterbeta-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-N-ethyl-, 2-methoxyethyl esterRefChem:567202DTXCID0040175.beta.-Alanine, N-[5-(acetylamino)-4-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyphenyl]-N-ethyl-, 2-methoxyethyl ester42861-47-2
이름 더 보기
2-methoxyethyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-N-ethyl-beta-alaninate
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 193 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 870
물리화학적 성질
- 끓는 점
- 784.4 · 784.4±60.0 °C(Predicted)
- 밀도
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.4 · 13.40±0.70(Predicted)
- EPA
- 5 · .beta.-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-N-ethyl-, 2-methoxyethyl ester (42861-47-2)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory InformationChemical: .beta.-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-N-ethyl-, 2-methoxyethyl ester
Other Safety InformationIMAP assessments - .beta.-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-N-ethyl-, 2-methoxyethyl ester: Human health tier I assessment
안전 데이터
- tsca
- TSCA listed
- 기존화학 물질
- KE-13555
화학 및 산업
용도 및 제조
General Manufacturing Information.beta.-Alanine, N-[5-(acetylamino)-4-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyphenyl]-N-ethyl-, 2-methoxyethyl ester: INACTIVE
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