(2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acid

HCID 21727417

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 84348-38-9
표준 SMILES: C=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIKey: ULLGRIBXGPATMA-QMMMGPOBSA-N
분자식: C11H17NO4
평균 분자량: 227.26 g/mol
단동위원소 질량: 227.11575802

이름 및 식별자

우선 이름: (2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acid
IUPAC: (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
영어명: (S)-4-METHYLENE-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER
분자식: C11H17NO4
분자량: 227.26

이름 및 동의어

(2S)-1-[(tert-butoxy)carbonyl]-4-methylidenepyrrolidine-2-carboxylic acid(2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acidRefChem:397760687-059-184348-38-9N-Boc-4-methylene-L-proline(S)-1-(tert-butoxycarbonyl)-4-methylenepyrrolidine-2-carboxylic acid1-Boc-(S)-4-Methylenepyrrolidine-2-carboxylic acidN-tert-Butoxycarbonyl-4-methylene-L-prolineMFCD01861787(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acidCS-0009247

이름 더 보기

BOC-4-METHYLENE-L-PROLINEN-T-BOC-4-METHYLENE-L-PROLINEN-Boc-4-methylene-L-proline 97%(2S)-N-Boc-4-methylene-L-proline

(2S)-1-tert-butoxycarbonyl-4-methylene-pyrrolidine-2-carboxylic acid(5)-1-(tert-Butoxycarbonyl)-4-methylenepyrrolidine-2-carboxylic acidBoc-4-Methylene-Pro-OH(S)-4-Methylene-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl esterSCHEMBL5712004-Methylene-1-Boc-L-prolineDTXSID70617427ULLGRIBXGPATMA-QMMMGPOBSA-N

데이터베이스 식별자

CAS: 84348-38-9
PubChem CID: 21727417
DTXSID: DTXSID70617427
EC Number: 687-059-1

물성

구조 계산 물성

XLogP: 1
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 329

물리화학적 성질

녹는점: 110 · 110-115 °C
끓는 점: 349.9 · 349.9±42.0 °C(Predicted)
밀도: 1.18 · 1.18±0.1 g/cm3 (20 ºC 760 Torr)
저장 조건: 2 · 2-8°C(protect from light)
물리적 상태: solid
산도 계수 (pKa): 3.8 · 3.80±0.20(Predicted)
수용성: 물에 불용성.
주요 응용: 펩타이드 합성
InChI: 1S/C11H17NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h8H,1,5-6H2,2-4H3,(H,13,14)/t8-/m0/s1
InChIKey: ULLGRIBXGPATMA-QMMMGPOBSA-N
SMILES: CC(C)(C)OC(=O)N1CC(=C)C[C@H]1C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
HS 번호: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도As important intermediates in various areas such as peptide synthesis, asymmetric synthesis, medicinal chemistry, and polymer chemistry. The fluorous prolins were synthesized from commercially available N-Boc-4-methylene- L-proline.