CAS 118753-70-1 N-BOC-N,N-Bis(2-chloroethyl)amine (HCID 11230235)

基本情報

CAS: 118753-70-1
標準SMILES: CC(C)(C)OC(=O)N(CCCl)CCCl
InChIKey: FQZLNQAUUMSUHT-UHFFFAOYSA-N
分子式: C9H17Cl2NO2
平均分子量: 242.14 g/mol
単同位体質量: 241.06363414

名称と識別子

優先名称: N-BOC-N,N-Bis(2-chloroethyl)amine
IUPAC: tert-butyl N,N-bis(2-chloroethyl)carbamate
現地名: N-BOC-N,N-ビス(2-クロロエチル)アミン
英語名: Tert-butyl bis(2-chloroethyl)carbamate
分子式: C9H17Cl2NO2
分子量: 242.14

名称と別名

N-Boc-N,N-bis(2-chloroethyl)amineRefChem:829345822-891-2118753-70-1tert-butyl bis(2-chloroethyl)carbamateTert-butyl N,N-bis(2-chloroethyl)carbamateMFCD06858679Carbamic acid,N,N-bis(2-chloroethyl)-, 1,1-dimethylethyl esterC9H17Cl2NO2bis-(2-chloro-ethyl)-carbamic acid tert-butyl esterN,N-bis(2-chloroethyl)carbamic acid tert-butyl esterCarbamic acid, bis(2-chloroethyl)-, 1,1-dimethylethyl ester

名称をさらに表示

N-BOC-N,N-ビス(2-クロロエチル)アミンビス(2-クロロエチル)カルバミン酸TERT-ブチルN-Boc-NN-Boc-N,N-bis(2-chLN-bis(2-chloroethyl)amineN-Boc-Bis(2-chloroethyl) amineN-BOC-N,N-Bis(2-chloroethyl)amine 95%N-Boc-N,N-bis(2-chloroethyl)amine ,95%CarbaMic acid, bis(2-chloroethyl)-, 1,1-Bis(2-chloroethyl)-tert-butoxycarbonylaMine

2-Methyl-2-propanyl bis(2-chloroethyl)carbamatebis(2-chloroethyl)carbamic acid tert-butyl esterSCHEMBL193337N-Boc-bis-(2-chloroethyl)aminebis(2-chloroethyl)-N-BOC amineDTXSID90459487FQZLNQAUUMSUHT-UHFFFAOYSA-NCS-D1162

データベース識別子

CAS: 118753-70-1
PubChem CID: 11230235
DTXSID: DTXSID90459487
EC Number: 822-891-2
Nikkaji: J1.371.859H

物性

構造計算による物性

XLogP: 2.3
極性表面積: 29.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 6
重原子数: 14
形式電荷: 0
複雑度: 174

物理化学的性質

沸点: 290.7 · 290.7±33.0 °C(Predicted)
比重(密度): 1.149 · 1.149±0.06 g/cm3(Predicted)
闪点: 130 °C · 130 °C
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
酸解離定数(Pka): -1.73 · -1.73±0.70(Predicted)
外見: liquid
色: Hazy/turbid
比重: 1.14 · 1.14
InChI: InChI=1S/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3
InChIKey: FQZLNQAUUMSUHT-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)N(CCCl)CCCl

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, P317, P319, P321, P330, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2933199090

化学と産業

応用分野 · 1 件

使用Tert-butyl bis(2-chloroethyl)carbamate is a derivative of bis(2-chloroethyl)amine, which is used as a medicinal chemistry and organic synthesis intermediate, where the Boc group in the structure is readily removed to obtain the active carboxyl group in the organic synthesis transformation. And bis(2-chloroethyl)amine is an anticancer drug that acts as a DNA alkylating agent. It induces apoptosis in human hepatocellular carcinoma cells. It has been shown to be effective against drug-resistant mutants and is used in the treatment of tuberculosis.