5-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLICACIDTERT-BUTYL에스테르

tert-Butyl 5-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate

HCID 18315369

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 215184-78-4
표준 SMILES: CC(C)(C)OC(=O)N1CCc2c(Br)cccc2C1
InChIKey: YSAAGRAKROVFRY-UHFFFAOYSA-N
분자식: C14H18BrNO2
평균 분자량: 312.2 g/mol
단동위원소 질량: 311.05209

이름 및 식별자

우선 이름: tert-Butyl 5-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
IUPAC: tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
현지명: 5-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLICACIDTERT-BUTYL에스테르
영어명: 5-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
분자식: C14H18BrNO2
분자량: 312.2

이름 및 동의어

215184-78-4tert-Butyl 5-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylateDTXSID80592736RefChem:1099568DTXCID205435005-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTERtert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylateMFCD08752227tert-butyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate2-Boc-5-bromo-1,2,3,4-tetrahydroisoquinolineSCHEMBL2119725SCHEMBL29421744

이름 더 보기

5-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLICACIDTERT-BUTYL에스테르N-Boc-5-BroMo-1,2,3,4-TetrahydroisoquinolineN-BOC-1,2,3,4-tetrahydro-5-bromo-isoquinolinetert-Butyl 5-bromo-3,4-dihydroisoquinoline-2(1H)t-butyl-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate2(1H)-Isoquinolinecarboxylic acid, 5-bromo-3,4-dihydro-, 1,1-dimethylethyl ester

YSAAGRAKROVFRY-UHFFFAOYSA-NAKOS001836528CS-W018585SB18415AS-18209SY021157DB-066546EN300-317217

데이터베이스 식별자

CAS: 215184-78-4
PubChem CID: 18315369
DTXSID: DTXSID80592736

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 313

물리화학적 성질

끓는 점: 382.4 · 382.4±42.0 °C(Predicted)
밀도: 1.353 · 1.353±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -1.56 · -1.56±0.20(Predicted)
InChI: InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-7-11-10(9-16)5-4-6-12(11)15/h4-6H,7-9H2,1-3H3
InChIKey: YSAAGRAKROVFRY-UHFFFAOYSA-N
SMILES: C1C2=C(C(Br)=CC=C2)CCN1C(OC(C)(C)C)=O