1-Boc-4-(3-(ethoxycarbonyl)phenyl)piperazine
기본 정보
- CAS
261925-94-4- 표준 SMILES
CCOC(=O)c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1- InChIKey
CCLGNFZMWMCRCH-UHFFFAOYSA-N- 분자식
- C18H26N2O4
- 평균 분자량
- 334.4 g/mol
- 단동위원소 질량
- 334.18925731
이름 및 식별자
- 우선 이름
- 1-Boc-4-(3-(ethoxycarbonyl)phenyl)piperazine
- IUPAC
- tert-butyl 4-(3-ethoxycarbonylphenyl)piperazine-1-carboxylate
- 영어명
- 1-Boc-4-(3-(ethoxycarbonyl)phenyl)piper&
- 분자식
- C18H26N2O4
- 분자량
- 334.41
이름 및 동의어
1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine1-Boc-4-(3-(ethoxycarbonyl)phenyl)piperazineRefChem:430089627-440-1261925-94-4Ethyl 3-(4-Boc-1-piperazinyl)benzoateMFCD07369778tert-butyl 4-(3-ethoxycarbonylphenyl)piperazine-1-carboxylateTERT-BUTYL 4-[3-(ETHOXYCARBONYL)PHENYL]PIPERAZINE-1-CARBOXYLATEtert-Butyl 4-(3-(ethoxycarbonyl)phenyl)piperazine-1-carboxylate1-Piperazinecarboxylic acid, 4-[3-(ethoxycarbonyl)phenyl]-, 1,1-dimethylethyl esterEthyl 3-(4-Boc-Piperazin-1-yl)benzoate
이름 더 보기
4-(3-(ethoxycarbonyl)phenyl)piperazine-1-carboxylate1-tert-Butoxycarbonyl-4-(3-ethylbenzoate)piperazine, 1-tert-Butoxycarbonyl-4-[3-(ethoxycarbonyl)phenyl]piperazine
SCHEMBL674604DTXSID80584671CCLGNFZMWMCRCH-UHFFFAOYSA-Ntert-Butyl-4-(3-(ethoxycarbonyl)phenyl)piperazine-1-carboxylate4-(3-ethoxycarbonyl-phenyl)-piperazine-1-carboxylic acid tert-butyl esterAKOS015903165AC-3000AS-31191
데이터베이스 식별자
- CAS
261925-94-4- PubChem CID
- 16217941
- DTXSID
DTXSID80584671- EC Number
- 627-440-1
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 59.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 439
물리화학적 성질
- 녹는점
- 62 · 62-66 °C(lit.)
- 끓는 점
- 463.7 · 463.7±40.0 °C(Predicted)
- 밀도
- 1.136 · 1.136±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.03 · 2.03±0.20(Predicted)
- 물리적 상태
- 가루
- 색상
- 노란색에서 주황색으로
- InChI
- 1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3
- InChIKey
- CCLGNFZMWMCRCH-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cccc(c1)N2CCN(CC2)C(=O)OC(C)(C)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 2
- ridadr
- UN 2811 6.1/PG 3
- HS 번호
- 2933599590
- risk_code
- 25-36/37/38-52/53
- hazard_code
- T
- safety_code
- 26-36-45
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
관련 반응
6건
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