기본 정보
- CAS
72894-29-2- 표준 SMILES
O=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc4c(CNc5nc(F)nc(F)c5Cl)cccc4c3S(=O)(=O)[O-])c(O)c12)c1ccccc1.[Na+].[Na+].[Na+]- InChIKey
CTIBUHWESDVLEX-UHFFFAOYSA-K- 분자식
- C32H18ClF2N6Na3O11S3
- 평균 분자량
- 901.1 g/mol
- 단동위원소 질량
- 899.9545358
이름 및 식별자
- 우선 이름
- 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[2-[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]diazenyl]-4-hydroxy-, sodium salt (1:3)
- IUPAC
- trisodium;5-benzamido-3-[[5-[[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl]-1-sulfonatonaphthalen-2-yl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
- 영어명
- 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]azo]-4-hydroxy-, trisodium salt
- 분자식
- C32H21ClF2N6O11S3.3Na
- 분자량
- 904.17
이름 및 동의어
72894-29-2DTXSID608902822,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-((5-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulfo-2-naphthalenyl)azo)-4-hydroxy-, trisodium salt2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-(2-(5-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulfo-2-naphthalenyl)diazenyl)-4-hydroxy-, sodium salt (1:3)2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]azo]-4-hydroxy-, trisodium salt2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[2-[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]diazenyl]-4-hydroxy-, sodium salt (1:3)RefChem:83542DTXCID001079220Trisodium 5-benzamido-3-[(5-{[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl}-1-sulfonatonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate5'-Benzoylamino-5-(5-chloro-2,6-difluoro-4-pyrimidinylaminomethyl)-4'-hydroxy-(2,3'-azobisnaphthalene)-1,2',7'-trisulfonic acid trisodium salt1-Hydroxy-8-benzoylamino-2-[5-[(2,4-difluoro-5-chloropyrimidin-6-yl)aminomethyl]-1-sulfo-2-naphtylazo]-3,6-naphthalenedisulfonic acid trisodium salt
데이터베이스 식별자
- CAS
72894-29-2- PubChem CID
- 175238
- DTXSID
DTXSID60890282
물성
구조 계산 물성
- 극성 표면적
- 309 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,690
물리화학적 성질
- EPA
- 2 · 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]azo]-4-hydroxy-, trisodium salt (72894-29-2)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- tsca
- TSCA listed
- 기존화학 물질
- KE-02755
화학 및 산업
용도 및 제조
General Manufacturing Information2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[2-[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]diazenyl]-4-hydroxy-, sodium salt (1:3): INACTIVE
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