CAS 84348-38-9 (2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acid (HCID 21727417)

基本情報

CAS: 84348-38-9
標準SMILES: C=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIKey: ULLGRIBXGPATMA-QMMMGPOBSA-N
分子式: C11H17NO4
平均分子量: 227.26 g/mol
単同位体質量: 227.11575802

名称と識別子

優先名称: (2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acid
IUPAC: (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
現地名: N-BOC-4-メチレン-L-プロリン
英語名: (S)-4-METHYLENE-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER
分子式: C11H17NO4
分子量: 227.26

名称と別名

(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

名称をさらに表示

N-BOC-4-メチレン-L-プロリン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

物性

構造計算による物性

XLogP: 1
極性表面積: 66.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 329

物理化学的性質

融点: 110 · 110-115 °C
沸点: 349.9 · 349.9±42.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3 (20 ºC 760 Torr)
貯蔵温度: 2 · 2-8°C(protect from light)
外見: solid
酸解離定数(Pka): 3.8 · 3.80±0.20(Predicted)
水溶解度: 水に不溶。
主な用途: ペプチド合成
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
CAS データベース: 84348 · 84348-38-9

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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

安全データ

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用As 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.