기본 정보
- CAS
376608-71-8- 표준 SMILES
N[C@@H]1C[C@H]1c1ccc(F)c(F)c1.O=C(O)[C@H](O)c1ccccc1- InChIKey
GUESUQPLVFMJIT-KLTOLQSASA-N- 분자식
- C17H17F2NO3
- 평균 분자량
- 321.32 g/mol
- 단동위원소 질량
- 321.11764973
이름 및 식별자
- 우선 이름
- (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (R)-2-hydroxy-2-phenylacetate
- IUPAC
- (2R)-2-hydroxy-2-phenylacetic acid;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine
- 영어명
- (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (2R)-Hydroxy(phenyl)ethanoate
- 분자식
- C17H17F2NO3
- 분자량
- 321.32
이름 및 동의어
(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (R)-2-hydroxy-2-phenylacetateRefChem:393262619-507-9Benzeneacetic acid, alpha-hydroxy-, (alphaR)-(1R,2S)-compd. with 2-(3,4-difluorophenyl)cyclopropanamine (1:1)376608-71-8(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (2R)-Hydroxy(phenyl)ethanoateMFCD21362980Ticagrelor Impurity 128TH0OSF4LF9(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2R)-2-hydroxy-2-phenylacetic acidC17H17F2NO3(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine R-mandelate
이름 더 보기
(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanaminium (2R)-hydroxy(phenyl)ethanoate(1R,2R)-2-(3,4-difluorophenyl)cyclopropanamine(S)-(carboxylato(phenyl)methyl)holmium(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine (R)-2-hydroxy-2-phenylacetate(1R 2S)-2-(3 4- DIFLUOROPHENYL) CYCLOP ROPANAMINIUM (2R)- HYDROXY(PHENYL) ETHAN OATE MANDELIC ACID SALT2S)-2-(3
물성
구조 계산 물성
- 극성 표면적
- 83.6 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 312
물리화학적 성질
- 녹는점
- 161 °C · 161 °C
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 주요 응용
- 의약품 중간체
- InChI
- InChI=1/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/s3
- InChIKey
- GUESUQPLVFMJIT-RUKVIUEPNA-N
- SMILES
- [C@H](C1C=CC=CC=1)(O)C(=O)O.N[C@@H]1C[C@H]1C1C=CC(F)=C(F)C=1 |&1:0,12,14,r|
화학적 성질
White to off-white powder
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 16.7% (2 of 12) of reports.
Warning
H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 12 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (75%)
안전 데이터
- wgk
- WGK 3
- HS 번호
- 29181990
- safety_code
- 24/25
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2Skin Sens. 1
- 스토리지 클래스
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
화학 및 산업
응용 분야
개요(1R, 2R)-2-(3, 4-difluorophenyl) cyclopropanamine(S)-(carboxylato(phenyl)methyl) holmium is a useful pharmacological intermediate. It is utilized as an intermediate of trcagrelor, which is a platelet aggregation inhibitor used for prevention of thrombotic events occurring in people with acute coronary syndrome or myocardial infarction.
용도(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine is an intermediate in the preparation of orally active reversible P2Y12 receptor antagonists for the prevention of thrombosis.
상·하류 제품 정보
상류 원료
공급사100 곳
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