5-(클로로메틸)-3-브로모이속사졸

(S)-N-Boc-2-ethynylpyrrolidine

HCID 11030701CAS 130495-08-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C#C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIKey: MKFYNQAKTJFISL-SECBINFHSA-N
분자식: C11H17NO2
평균 분자량: 195.26 g/mol
단동위원소 질량: 195.12592878

이름 및 식별자

우선 이름: (S)-N-Boc-2-ethynylpyrrolidine
IUPAC: tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate
현지명: 5-(클로로메틸)-3-브로모이속사졸
영어명: 5-(Chloromethyl)-3-bromoisoxazole
분자식: C11H17NO2
분자량: 195.26

이름 및 동의어

(S)-N-BOC-2-ETHYNYLPYRROLIDINERefChem:408195863-614-5130495-08-8(S)-tert-butyl 2-ethynylpyrrolidine-1-carboxylate(S)-1-Boc-2-Ethynylpyrrolidinetert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylateMFCD10698161tert-butyl (S)-2-ethynylpyrrolidine-1-carboxylate1-Pyrrolidinecarboxylic acid, 2-ethynyl-, 1,1-dimethylethyl ester, (2S)-(S)-N-tert-Butoxycarbonyl-2-ethynylpyrrolidineSCHEMBL231219

이름 더 보기

5-(클로로메틸)-3-브로모이속사졸5-(Chloromethyl)-3-bromoisoxazole1,1-Dimethylethyl (2S)-2-ethynyl-1-pyrrolidinecarboxylate(2S)-1-Pyrrolidinecarboxylic acid 2-ethynyl-1,1-diMethylethyl ester

DTXSID004525601-BOC-2-(S)-ethynylpyrrolidineMKFYNQAKTJFISL-SECBINFHSA-N(S)-N-Boc-2-Ethynyl-pyrrolidine(2S)-1-Boc-2-ethynylpyrrolidineCS-B1739AKOS025294281AS-36517

데이터베이스 식별자

CAS: 130495-08-8
PubChem CID: 11030701
DTXSID: DTXSID00452560
EC Number: 863-614-5
Nikkaji: J1.387.301A

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 269

물리화학적 성질

끓는 점: 249 ℃ · 249℃
밀도: 1.04 · 1.04
인화점: 104 ℃ · 104℃
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -3.156 · -3.156±0.40(predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.