7-아미노-3,4-DIHYDRO-1H-이소퀴놀린-2-카르복실산tert-부틸에스테르

tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate

HCID 22061016

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 171049-41-5
표준 SMILES: CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
InChIKey: AGRBXKCSGCUXST-UHFFFAOYSA-N
분자식: C14H20N2O2
평균 분자량: 248.32 g/mol
단동위원소 질량: 248.15247789

이름 및 식별자

우선 이름: tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
IUPAC: tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
현지명: 7-아미노-3,4-DIHYDRO-1H-이소퀴놀린-2-카르복실산tert-부틸에스테르
영어명: 7-Amino-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
분자식: C14H20N2O2
분자량: 248.32

이름 및 동의어

171049-41-5tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylateTERT-BUTYL 7-AMINO-1,2,3,4-TETRAHYDROISOQUINOLINE-2-CARBOXYLATEDTXSID80622143RefChem:894471DTXCID40572897839-992-22-Boc-7-Amino-1,2,3,4-tetrahydroisoquinoline7-Amino-2-Boc-1,2,3,4-Tetrahydroisoquinoline7-AMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTERMFCD04973401tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate

이름 더 보기

7-아미노-3,4-DIHYDRO-1H-이소퀴놀린-2-카르복실산tert-부틸에스테르2(1H)-Isoquinolinecarboxylic acid, 7-amino-3,4-dihydro-, 1,1-dimethylethyl esterLXRβ ligand 1ethyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate7-Amino-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline7-AMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-B...

Tert-butyl-7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylateCHEMBL45227897-AmiSCHEMBL308035orb3031703SCHEMBL29507781AGRBXKCSGCUXST-UHFFFAOYSA-NBDBM50515027

데이터베이스 식별자

CAS: 171049-41-5
PubChem CID: 22061016
DTXSID: DTXSID80622143
ChEMBL: CHEMBL4522789
EC Number: 839-992-2

물성

구조 계산 물성

XLogP: 2
극성 표면적: 55.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 311

물리화학적 성질

녹는점: 59 · 59-61 °C
끓는 점: 394.7 · 394.7±42.0 °C(Predicted)
밀도: 1.145 · 1.145±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 4.81 · 4.81±0.20(Predicted)

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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.