CAS 117625-90-8 1-Boc-2-Formylpyrrolidine (HCID 4227815)

基本情報

CAS: 117625-90-8
標準SMILES: CC(C)(C)OC(=O)N1CCCC1C=O
InChIKey: YDBPZCVWPFMBDH-UHFFFAOYSA-N
分子式: C10H17NO3
平均分子量: 199.25 g/mol
単同位体質量: 199.1208434

名称と識別子

優先名称: 1-Boc-2-Formylpyrrolidine
IUPAC: tert-butyl 2-formylpyrrolidine-1-carboxylate
現地名: 1-BOC-2-ホルミルピロリジン
英語名: N-tert-Butoxycarbonylpyrrole-2-carboxaldehyde
分子式: C10H17NO3
分子量: 199.25

名称と別名

1-Boc-2-Formylpyrrolidine117625-90-8DTXSID40401032RefChem:430064DTXCID00351887961-538-8tert-butyl 2-formylpyrrolidine-1-carboxylate2-Formyl-pyrrolidine-1-carboxylic acid tert-butyl esterMFCD03790896N-tert-Butoxycarbonylpyrrole-2-carboxaldehyde1-Boc-2-formyl-pyrrolidine1-Boc-pyrrolidine-2-carbaldehyde

名称をさらに表示

1-BOC-2-ホルミルピロリジンN-Boc-2-FormylpyrrolidineN-tert-Butoxycarbonylpyrrole-2-carbaldehyde1,1-Dimethylethyl 2-formyl-1-pyrrolidinecarboxylate1-Pyrrolidinecarboxylicacid, 2-formyl-, 1,1-dimethylethyl es...1-Pyrrolidinecarboxylicacid, 2-formyl-, 1,1-dimethylethyl ester

Boc-D-prolinal59378-82-42-Formylpyrrolidine-1-carboxylic acid tert-butyl ester1-Pyrrolidinecarboxylic acid, 2-formyl-, 1,1-dimethylethyl esterSCHEMBL190173SCHEMBL5171011N-Boc-2-pyrrolidinecarboxaldehydeYDBPZCVWPFMBDH-UHFFFAOYSA-N

データベース識別子

CAS: 117625-90-8
PubChem CID: 4227815
DTXSID: DTXSID40401032
EC Number: 961-538-8
Nikkaji: J876.208B

物性

構造計算による物性

XLogP: 1.2
極性表面積: 46.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 232

物理化学的性質

沸点: 276 · 276 ºC
比重(密度): 1.148 · 1.148
闪点: 121 · 121 ºC
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): -3.03 · -3.03±0.40(Predicted)
InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3
InChIKey: YDBPZCVWPFMBDH-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC1C=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.