[2-(4-아미노-페닐)-에틸]-탄소산TERT-BUTYL에스테르

Tert-butyl 4-aminophenethylcarbamate

HCID 382207

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 94838-59-2
표준 SMILES: CC(C)(C)OC(=O)NCCc1ccc(N)cc1
InChIKey: HOPALBZGTWDOTL-UHFFFAOYSA-N
분자식: C13H20N2O2
평균 분자량: 236.31 g/mol
단동위원소 질량: 236.15247788

개요

See also: 4-(2-Aminoethyl)aniline, 4-BOC protected (annotation moved to).

이름 및 식별자

우선 이름: Tert-butyl 4-aminophenethylcarbamate
IUPAC: tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate
현지명: [2-(4-아미노-페닐)-에틸]-탄소산TERT-BUTYL에스테르
영어명: [2-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl ester
분자식: C13H20N2O2
분자량: 236.31

이름 및 동의어

tert-butyl 4-aminophenethylcarbamateDTXSID20327605RefChem:1099557DTXCID9027871694838-59-24-[2-(BOC-AMINO)ETHYL]ANILINE[2-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl estertert-butyl N-[2-(4-aminophenyl)ethyl]carbamateMFCD05663961N-Boc-4-aminophenethylamine[2-(4-Aminophenyl)ethyl]carbamic acid tert-butyl estertert-butyl [2-(4-aminophenyl)ethyl]carbamate

이름 더 보기

[2-(4-아미노-페닐)-에틸]-탄소산TERT-BUTYL에스테르TERT-BUTYL-2-(4-AMINOPHENYL)ETHYLCARBAMATE[2-(4-AMINO-PHENYL)-ETHYL]-CARBAM4-(2-Aminoethyl)aniline, 4-BOC protectedtert-Butyl [2-(4-aminophenyl)ethyl]malonate2-(4-Aminoa-phenyl)-ethyl]-carbamic acid tert-butyl ester[2-(4-Hydroxy-phenyl)-ethyl]-carbamic acid ter-butyl ester

NSC669666Carbamic acid, [2-(4-aminophenyl)ethyl]-, 1,1-dimethylethyl ester (9CI); N-tert-Butoxycarbonyl-2-(4-aminophenyl)ethylamine; N-tert-Butoxycarbonyl-4-aminophenethylamine; [2-(4-Aminophenyl)ethyl]carbamic acid tert-butyl ester; tert-Butyl (2-(4-Aminophenyl)ethyl)carbamate; tert-Butyl 4-aminophenethylcarbamatetert-butyl (4-aminophenethyl)carbamateSCHEMBL448114SCHEMBL78789724-(N-Boc-2-aminoethyl)anilineCHEMBL2008649Tert-butyl 2-(4-aminophenyl)ethylcarbamate hydrochloride

데이터베이스 식별자

CAS: 94838-59-2
PubChem CID: 382207
DTXSID: DTXSID20327605
ChEMBL: CHEMBL2008649
Nikkaji: J1.846.418G

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 64.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 240

물리화학적 성질

녹는점: 71 · 71 - 73°C
끓는 점: 396.8 · 396.8±25.0 °C(Predicted)
밀도: 1.077 · 1.077±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 12.81 · 12.81±0.46(Predicted)
색상: 갈색
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKey: HOPALBZGTWDOTL-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCCC1=CC=C(N)C=C1