기본 정보
- CAS
189442-87-3- 표준 SMILES
CCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1- InChIKey
ZQZVWDXMUCTNRI-UHFFFAOYSA-N- 분자식
- C14H25NO4
- 평균 분자량
- 271.35 g/mol
- 단동위원소 질량
- 271.17835828
이름 및 식별자
- 우선 이름
- 1-tert-Butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate
- IUPAC
- 1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate
- 영어명
- Ethyl N-Boc-4-methylpiperidine-4-carboxylate
- 분자식
- C14H25NO4
- 분자량
- 271.35
이름 및 동의어
189442-87-31-tert-butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylateDTXSID20584852RefChem:235348DTXCID70535617625-511-1Ethyl N-Boc-4-methylpiperidine-4-carboxylateMFCD086899551-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate1-BOC-4-METHYL-ISONIPECOTIC ACID ETHYL ESTERETHYL 1-BOC-4-METHYLPIPERIDINE-4-CARBOXYLATESCHEMBL442966
이름 더 보기
ETHYL N-BOC-4-METHYLPIPERIDINE-4-CARBOX&N-BOC-4-METHYL-4-METHYLPIPERIDINECARBOXYLATEN-BOC-4-METHYL ISONIPECOTIC ACID ETHYL ESTERETHYL 1-N-BOC-4-METHYL-PIPERIDINE-CARBOXYLATEEthyl N-Boc-4-methylpiperidine-4-carboxylate ,97%N-Boc-4-Methyl isonipecotic acid ethyl ester ,95%1,4-PIPERIDINEDICARBOXYLIC ACID, 4-1-(1,1-DIMETHYL
1,4-Piperidinedicarboxylic acid, 4-methyl-, 1-(1,1-dimethylethyl) 4-ethyl esterAC-2628AS-35657O1-TERT-BUTYL O4-ETHYL 4-METHYLPIPERIDINE-1,4-DICARBOXYLATEEN300-130515Ethyl N-Boc-4-methylpiperidine-4-carboxylate, 97%4-methyl piperidine-1,4-dicarboxylic acid-1-tert-butylester-4-ethyl ester1-tert-Butoxyca
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 338
물리화학적 성질
- 끓는 점
- 329.7 · 329.7±35.0 °C(Predicted)
- 밀도
- 1.0134 g/mL · 1.0134 g/mL at 25 °C
- 굴절률
- 1.4554 · 1.4554
- 인화점
- 110 °C · 110 °C
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- -2.2 · -2.20±0.40(Predicted)
- InChI
- 1S/C14H25NO4/c1-6-18-11(16)14(5)7-9-15(10-8-14)12(17)19-13(2,3)4/h6-10H2,1-5H3
- InChIKey
- ZQZVWDXMUCTNRI-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1(C)CCN(CC1)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 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 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 CategoriesAcute Tox. 3 (97.5%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2810
- risk_code
- 25-37/38-41
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도Reactant for synthesis of:Dipeptidyl peptidase-4 inhibitor ABT-279Building blocks for piperazine-based CCR5 antagonists
상·하류 제품 정보
상류 원료
관련 반응
26건
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