CAS 188869-05-8 1-tert-Butyloxycarbonyl-3-bromo-4-oxopiperidine (HCID 10683970)

기본 정보

CAS: 188869-05-8
표준 SMILES: CC(C)(C)OC(=O)N1CCC(=O)C(Br)C1
InChIKey: RGWGRRBHQUREDE-UHFFFAOYSA-N
분자식: C10H16BrNO3
평균 분자량: 278.14 g/mol
단동위원소 질량: 277.03135547

이름 및 식별자

우선 이름: 1-tert-Butyloxycarbonyl-3-bromo-4-oxopiperidine
IUPAC: tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate
현지명: 3-BROMO-4-OXO-PIPERIDINE-1-CARBOXYLICACIDTERT-BUTYL에스테르
영어명: 3-BROMO-4-OXO-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
분자식: C10H16BrNO3
분자량: 278.14

이름 및 동의어

1-TERT-BUTYLOXYCARBONYL-3-BROMO-4-OXOPIPERIDINERefChem:436779692-215-7188869-05-8tert-butyl 3-bromo-4-oxopiperidine-1-carboxylateN-Boc-3-bromo-4-oxopiperidine3-Bromo-4-Oxo-Piperidine-1-Carboxylic acid Tert-Butyl EsterTert-butyl 3-bromo-4-oxo-piperidine-1-carboxylate1-Piperidinecarboxylic acid, 3-bromo-4-oxo-, 1,1-dimethylethyl esterMFCD06738530N-BOC-3-BROMO-4-PIPERIDONEC10H16BrNO3

이름 더 보기

3-BROMO-4-OXO-PIPERIDINE-1-CARBOXYLICACIDTERT-BUTYL에스테르Linagliptin Impurity 1931-PiperBUTTPARK 153\57-01N-Boc-3-bromo-4-piperid0ne1-Boc-3-bromo-4-oxopiperidine3-BROMO-4-OXO-PIPERIDINE-1-CARBOXYLIC ACID TER

1-tert-Butoxycarbonyl-3-bromo-4-oxopiperidine3-BROMO-4-OXOPIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERSCHEMBL166445DTXSID60443510RGWGRRBHQUREDE-UHFFFAOYSA-NAB1131AKOS015838312AB27321

데이터베이스 식별자

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 272

물리화학적 성질

끓는 점: 333.3 · 333.3±42.0 °C(Predicted)
밀도: 1.422 · 1.422±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
물리적 상태: 고체
산도 계수 (pKa): -3.35 · -3.35±0.40(Predicted)
색상: 하얀색
InChI: InChI=1S/C10H16BrNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7H,4-6H2,1-3H3
InChIKey: RGWGRRBHQUREDE-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)C(Br)C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 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. 4 (50%)

안전 데이터

HS 번호: 2933399990
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

일반 설명3-Bromo-4-oxopiperidine-1-carboxylic acid tert-butyl ester is a colorless liquid that is soluble in organic solvents. It can be prepared by reacting lithium metal with carbon dioxide and bromine in an ethereal solvent, followed by reaction with tert-butyl alcohol.