Benzoic acid, 5-[2-[4-[2-[7-[4,5-dihydro-3-methyl-5-oxo-4-(2-phenyldiazenyl)-1H-pyrazol-1-yl]-3-hydroxy-1-sulfo-2-naphthalenyl]diazenyl]-3-methoxy-7-sulfo-1-naphthalenyl]diazenyl]-2-hydroxy-
기본 정보
- CAS
68400-30-6- 표준 SMILES
COc1cc(N=Nc2ccc(O)c(C(=O)O)c2)c2cc(S(=O)(=O)O)ccc2c1N=Nc1c(O)cc2ccc(N3N=C(C)C(N=Nc4ccccc4)C3=O)cc2c1S(=O)(=O)O- InChIKey
QOUZHYIOPHRTJE-UHFFFAOYSA-N- 분자식
- C38H28N8O12S2
- 평균 분자량
- 852.8 g/mol
- 단동위원소 질량
- 852.12681071
이름 및 식별자
- 우선 이름
- Benzoic acid, 5-[2-[4-[2-[7-[4,5-dihydro-3-methyl-5-oxo-4-(2-phenyldiazenyl)-1H-pyrazol-1-yl]-3-hydroxy-1-sulfo-2-naphthalenyl]diazenyl]-3-methoxy-7-sulfo-1-naphthalenyl]diazenyl]-2-hydroxy-
- IUPAC
- 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
- 영어명
- 5-[[4-[[7-[4,5-dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl]-3-hydroxy-1-sulpho-2-naphthyl]azo]-3-methoxy-7-sulpho-1-naphthyl]azo]salicylic acid
- 분자식
- C38H28N8O12S2
- 분자량
- 852.81
이름 및 동의어
DTXSID50887363Benzoic acid, 5-[2-[4-[2-[7-[4,5-dihydro-3-methyl-5-oxo-4-(2-phenyldiazenyl)-1H-pyrazol-1-yl]-3-hydroxy-1-sulfo-2-naphthalenyl]diazenyl]-3-methoxy-7-sulfo-1-naphthalenyl]diazenyl]-2-hydroxy-Benzoic acid, 5-(2-(4-(2-(7-(4,5-dihydro-3-methyl-5-oxo-4-(2-phenyldiazenyl)-1H-pyrazol-1-yl)-3-hydroxy-1-sulfo-2-naphthalenyl)diazenyl)-3-methoxy-7-sulfo-1-naphthalenyl)diazenyl)-2-hydroxy-RefChem:566107DTXCID70102665868400-30-6Benzoic acid, 5-((4-((7-(4,5-dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl)-3-hydroxy-1-sulfo-2-naphthalenyl)azo)-3-methoxy-7-sulfo-1-naphthalenyl)azo)-2-hydroxy-Benzoic acid, 5-[[4-[[7-[4,5-dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl]-3-hydroxy-1-sulfo-2-naphthalenyl]azo]-3-methoxy-7-sulfo-1-naphthalenyl]azo]-2-hydroxy-QOUZHYIOPHRTJE-UHFFFAOYSA-NEINECS 270-019-95-((4-((7-(4,5-Dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl)-3-hydroxy-1-sulpho-2-naphthyl)azo)-3-methoxy-7-sulpho-1-naphthyl)azo)salicylic acid
물성
구조 계산 물성
- XLogP
- 6.2
- 극성 표면적
- 319 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 60
- 형식 전하
- 0
- 복잡도
- 1,920
물리화학적 성질
- EPA
- 5 · Benzoic acid, 5-[[4-[[7-[4,5-dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl]-3-hydroxy-1-sulfo-2-naphthalenyl]azo]-3-methoxy-7-sulfo-1-naphthalenyl]azo]-2-hydroxy- (68400-30-6)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 5-[2-[4-[2-[7-[4,5-dihydro-3-methyl-5-oxo-4-(2-phenyldiazenyl)-1H-pyrazol-1-yl]-3-hydroxy-1-sulfo-2-naphthalenyl]diazenyl]-3-methoxy-7-sulfo-1-naphthalenyl]diazenyl]-2-hydroxy-: INACTIVE
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