CAS 177911-87-4 (+-)-2-(Aminomethyl)-1-N-Boc-pyrrolidine (HCID 2756484)

基本情報

CAS: 177911-87-4
標準SMILES: CC(C)(C)OC(=O)N1CCCC1CN
InChIKey: SOGXYCNKQQJEED-UHFFFAOYSA-N
分子式: C10H20N2O2
平均分子量: 200.28 g/mol
単同位体質量: 200.15247788

名称と識別子

優先名称: (+-)-2-(Aminomethyl)-1-N-Boc-pyrrolidine
IUPAC: tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
現地名: (±)-2-(アミノメチル)-1-N-BOC-ピロリジン
英語名: 2-(Aminomethyl)-1-N-Boc-pyrrolidine
分子式: C10H20N2O2
分子量: 200.28

名称と別名

RefChem:390817(+-)-2-(Aminomethyl)-1-N-Boc-pyrrolidine672-190-9177911-87-4Tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate2-(Aminomethyl)-1-N-Boc-pyrrolidine1-boc-2-(aminomethyl)pyrrolidine(+/-)-2-(Aminomethyl)-1-N-Boc-pyrrolidine1-boc-2-aminomethyl-pyrrolidineMFCD013177931-Pyrrolidinecarboxylic acid, 2-(aminomethyl)-, 1,1-dimethylethyl ester1-boc-2-(aminomethylpyrrolidine)

名称をさらに表示

(±)-2-(アミノメチル)-1-N-BOC-ピロリジン2-(アミノメチル)ピロリジン-1-カルボン酸TERT-ブチル1-BOC-2-(アミノメチル)ピロリジン()-2-(AMINOMETHYL)-1-BOC-PYRROLIDIN(+/-)-2-(AMINOMETHYL)-1-BOC-PYRROLIDINETert-Butyl-2-(Aminomethyl)Pyrrolidine-1-C2-(Aminomethyl)pyrrolidine, N1-BOC protected1-Boc-2-(aminomethyl)pyrrolidin/177911-87-4/97%2-(Aminomethyl)pyrrolidine, N1-BOC protected 98%

1-n-boc-2-(aminomethyl)pyrrolidine2-aminomethyl-pyrrolidine-1-carboxylic acid tert-butyl ester(S)-2-(Aminomethyl)-1-Boc-pyrrolidine1-boc-(aminomethyl)pyrrolidine1-boc-2-aminomethylpyrrolidine1-boc-2-aminomethyl-pyrrolidine-SCHEMBL205359SCHEMBL3934343

データベース識別子

CAS: 177911-87-4
PubChem CID: 2756484
DTXSID: DTXSID60373388
ChEMBL: CHEMBL4586493
EC Number: 672-190-9
Nikkaji: J2.149.685E

物性

構造計算による物性

XLogP: 0.7
極性表面積: 55.6 Å²
水素結合供与体数: 1
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: 211

物理化学的性質

沸点: 280.3 · 280.3±13.0 °C(Predicted)
比重(密度): 1.014 g/mL · 1.014 g/mL at 25 °C
屈折率: 20 · n20/D1.472
闪点: 110 ℃ · >110℃
貯蔵温度: 2 · 2-8°C
外見: liquid
酸解離定数(Pka): 9.91 · 9.91±0.29(Predicted)
InChI: 1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7,11H2,1-3H3
InChIKey: SOGXYCNKQQJEED-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)N1CCCC1CN
CAS データベース: 177911 · 177911-87-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.