기본 정보
- CAS
308831-95-0- 표준 SMILES
CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc([N+](=O)[O-])cc2)c1CBr- InChIKey
BZMCAJIMPLBMOU-UHFFFAOYSA-N- 분자식
- C24H21BrF2N2O6S
- 평균 분자량
- 583.4 g/mol
- 단동위원소 질량
- 582.02718
이름 및 식별자
- 우선 이름
- Ethyl 4-(bromomethyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-(4-nitrophenyl)thiophene-3-carboxylate
- IUPAC
- ethyl 4-(bromomethyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-(4-nitrophenyl)thiophene-3-carboxylate
- 영어명
- ethyl 4-(bromomethyl)-2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-5-(4-nitrophenyl)thiophene-3-carboxylate
- 분자식
- C24H21BrF2N2O6S
- 분자량
- 583.4
이름 및 동의어
308831-95-0ethyl 4-(bromomethyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-(4-nitrophenyl)thiophene-3-carboxylateEthyl 4-(bromomethyl)-2-((2,6-difluorophenyl)methyl-ethoxycarbonylamino)-5-(4-nitrophenyl)thiophene-3-carboxylateRefChem:595242840-149-6ethyl 4-(bromomethyl)-2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-5-(4-nitrophenyl)thiophene-3-carboxylatecyclopropane; ethyl 4-(bromomethyl)-2-{[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino}-5-(4-nitrophenyl)thiophene-3-carboxylateEthyl 4-(Bromomethyl)-2-[(2,6-difluorobenzyl)(ethoxycarbonyl)amino]-5-(4-nitrophenyl)thiophene-3-carboxylateRelugolix Impurity 188TX4EVU5PD4SCHEMBL6641252DTXSID201377646
이름 더 보기
RELU-005Relugolix Impurity 52Relugolix intermediate3Relugolix KSM 02 ImpurityETHYL 4-(BROMOMETHYL)-2-((2,6-DIFLUOROBENZYL)(ETHOXYCARBONYL)AMINO)-5-(4-NITROPHENYL)THIOPHENE-3-CARethyl 4-(bromomethyl)-2-{[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino}-5-(4-nitrophenyl)thiophene-3-carboxylate
물성
구조 계산 물성
- XLogP
- 6
- 극성 표면적
- 130 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 759
물리화학적 성질
- 끓는 점
- 686.8 · 686.8±55.0 °C(Predicted)
- 밀도
- 1.521 · 1.521±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- -3.75 · -3.75±0.50(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H228 (50%): Flammable solid [Danger Flammable solids]
P203, P210, P240, P241, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: Ethyl 4-(bromomethyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-(4-nitrophenyl)thiophene-3-carboxylate (EC: 840-149-6)
Hazard Classes and CategoriesFlam. Sol. 1 (50%)
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H228
화학 및 산업
공급사34 곳
南京迪恩赛尔生物科技有限公司19951952469 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
南京先景医药科技有限公司025-52760886 13073455575 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
上海励氟邦生物科技有限公司13301893819 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Nanjing Fred Technology Co., Ltd+86-25-84696168 +86-15380713688 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海星酶生物科技有限公司18112588827 · [email protected]
江苏威凯尔医药科技有限公司025-58741518 13327700685 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
北京康派森医药科技有限公司010-010-52878169 15801002657 · [email protected]
常州翔龙医药科技有限公司
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