N-Boc-N,N-비스(2-클로로에틸)아민

N-BOC-N,N-Bis(2-chloroethyl)amine

HCID 11230235

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 118753-70-1
표준 SMILES: CC(C)(C)OC(=O)N(CCCl)CCCl
InChIKey: FQZLNQAUUMSUHT-UHFFFAOYSA-N
분자식: C9H17Cl2NO2
평균 분자량: 242.14 g/mol
단동위원소 질량: 241.06363414

이름 및 식별자

우선 이름: N-BOC-N,N-Bis(2-chloroethyl)amine
IUPAC: tert-butyl N,N-bis(2-chloroethyl)carbamate
현지명: N-Boc-N,N-비스(2-클로로에틸)아민
영어명: Tert-butyl bis(2-chloroethyl)carbamate
분자식: C9H17Cl2NO2
분자량: 242.14

이름 및 동의어

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

이름 더 보기

N-Boc-N,N-비스(2-클로로에틸)아민N-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 6
무거운 원자 수: 14
형식 전하: 0
복잡도: 174

물리화학적 성질

끓는 점: 290.7 · 290.7±33.0 °C(Predicted)
밀도: 1.149 · 1.149±0.06 g/cm3(Predicted)
인화점: 130 °C · 130 °C
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
산도 계수 (pKa): -1.73 · -1.73±0.70(Predicted)
물리적 상태: 액체
색상: Hazy/turbid
Specific Gravity: 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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2933199090

화학 및 산업

응용 분야 · 1건

용도Tert-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.