(2E,4R)-5-(1,1'-Biphenyl)-4-yl-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-methyl-2-pentenoic acid
기본 정보
- CAS
1012341-48-8- 표준 SMILES
C/C(=C\[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O- InChIKey
JXTNUXJSXXIIFE-VISDOYDDSA-N- 분자식
- C23H27NO4
- 평균 분자량
- 381.5 g/mol
- 단동위원소 질량
- 381.19400834
이름 및 식별자
- 우선 이름
- (2E,4R)-5-(1,1'-Biphenyl)-4-yl-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-methyl-2-pentenoic acid
- IUPAC
- (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid
- 영어명
- (R,E)-5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)aMino)-2-Methylpent-2-enoic acid
- 분자식
- C23H27NO4
- 분자량
- 381.46
이름 및 동의어
1012341-48-8(2E,4R)-5-[1,1'-Biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-2-pentenoic acid(2E,4R)-5-(1,1'-Biphenyl)-4-yl-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-methyl-2-pentenoic acidRefChem:206532(R,E)-5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpent-2-enoic acidMFCD28386950(R)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methyl-pent-(E)-2-enoic acidLCZ-696 Impurity 58SCHEMBL187658PHQ9K983HDTXSID401116519MQB34148
이름 더 보기
E)-5-([1LCZ-696-013(R,E)-5-([1,1'LCZ696 impurities2LCZ696 impurities114AHU-377 intermediateLCZ696 Intermediate II(R,E)-5-([1,1'-BiphenyL
AKOS027461090(E,4R)-4-(tert-butoxycarbonylamino)-2-methyl-5-(4-phenylphenyl)pent-2-enoic acidAC-29322DS-19201SY116205CS-0009330NS00077243Sacubitril Impurity I; Valsartan Impurity 28
데이터베이스 식별자
- CAS
1012341-48-8- PubChem CID
- 56846981
- DTXSID
DTXSID401116519- UNII
- 8PHQ9K983H
- EC Number
- 695-654-2
- Nikkaji
- J2.403.685E
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 75.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 549
물리화학적 성질
- 녹는점
- 188 · 188 - 191°C
- 끓는 점
- 595.6 · 595.6±50.0 °C(Predicted)
- 밀도
- 1.132 · 1.132±0.06 g/cm3(Predicted)
- 증기압
- 8.4 · 8.4-839.931Pa at 20℃
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 4.67 · 4.67±0.19(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- InChI
- InChI=1S/C23H27NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,24,27)(H,25,26)/b16-14+/t20-/m0/s1
- InChIKey
- JXTNUXJSXXIIFE-VISDOYDDSA-N
- SMILES
- C(O)(=O)/C(/C)=C/[C@H](NC(OC(C)(C)C)=O)CC1=CC=C(C2=CC=CC=C2)C=C1
- LogP
- 2.2 · 2.2-3.6 at 25℃ and pH2.5-7
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
H411 (33.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: (2E,4R)-5-{[1,1’-biphenyl]-4-yl}-4-[(tert-butoxycarbonyl)amino]-2-methylpent-2-enoic acid (EC: 695-654-2)
Hazard Classes and CategoriesAquatic Chronic 2 (33.3%)
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
응용 분야
용도(R,E)-5-([1,1-Biphenyl]-4-yl)-4-((tert-butoxycarbonyl)aMino)-2-methylpent-2-enoic Acid is used in preparation of sacubitril intermediate using Nickel Salt catalyst.
상·하류 제품 정보
상류 원료
관련 반응
5건
화합물 노트
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