기본 정보
- CAS
261947-38-0- 표준 SMILES
CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C- InChIKey
TUPKOWFPVAXQFP-OFNKIYASSA-N- 분자식
- C27H27F9N2O3
- 평균 분자량
- 598.5 g/mol
- 단동위원소 질량
- 598.18779619
개요
structure in first source
이름 및 식별자
- 우선 이름
- CP-532623
- IUPAC
- propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
- 영어명
- (2R,4S)-4-[Acetyl[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-1(2H)-quinolinecarboxylic acid 1-methylethyl ester
- 분자식
- C27H27F9N2O3
- 분자량
- 598.5
이름 및 동의어
CP-532623261947-38-05KK52HG8DY(2R,4S)-4-(Acetyl(3,5-bis(trifluoromethyl)benzyl)amino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid isopropyl esterDTXSID70472791(2H)-Quinolinecarboxylic acid, 4-(acetyl((3,5-bis(trifluoromethyl)phenyl)methyl)amino)-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, 1-methylethyl ester, (2R,4S)-DTXCID5027279CP 532,623CP 532623RefChem:128326CP532623CP532,623
이름 더 보기
CP532623,CP 532623CP 532623 >=98% (HPLC)(2R,4S)-4-[Acetyl[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-1(2H)-quinolinecarboxylic acid 1-methylethyl ester1(2H)-Quinolinecarboxylic acid, 4-[acetyl[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, 1-methylethyl ester, (2R,4S)-
CP-532,623UNII-5KK52HG8DYCHEMBL2032413propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylateTUPKOWFPVAXQFP-OFNKIYASSA-NSCHEMBL992623orb1707429SCHEMBL30211969
데이터베이스 식별자
- CAS
261947-38-0- PubChem CID
- 10145345
- DTXSID
DTXSID7047279- ChEMBL
CHEMBL2032413- UNII
- 5KK52HG8DY
- EC Number
- 809-041-6
물성
구조 계산 물성
- XLogP
- 7.1
- 극성 표면적
- 49.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 899
실험 및 물리화학적 성질
Collision Cross Section233.5 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7047279]
물리화학적 성질
- 녹는점
- 101.8 °C · 101.8 °C
- 끓는 점
- 523.8 · 523.8±50.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 20 mg/mL, · DMSO: 용해성20mg/mL, 투명
- 산도 계수 (pKa)
- -0.93 · -0.93±0.40(Predicted)
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
- InChIKey
- TUPKOWFPVAXQFP-OFNKIYASSA-N
- SMILES
- O=C(OC(C)C)N1C2=CC=C(C(F)(F)F)C=C2[C@@H](N(CC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C(C)=O)C[C@H]1CC
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
공급사9 곳
銳迪國際科技有限公司18024082417 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
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