6,7-디메톡시-1-메틸-1,2,3,4-테트라히드로이소퀴놀린

6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

HCID 10302CAS 5784-74-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc2c(cc1OC)C(C)NCC2
InChIKey: HMYJLVDKPJHJCF-UHFFFAOYSA-N
분자식: C12H17NO2
평균 분자량: 207.27 g/mol
단동위원소 질량: 207.12592878

개요

6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline is a member of isoquinolines.

이름 및 식별자

우선 이름: 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
IUPAC: 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
현지명: 6,7-디메톡시-1-메틸-1,2,3,4-테트라히드로이소퀴놀린
영어명: 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
분자식: C12H17NO2
분자량: 207.27

이름 및 동의어

5784-74-76,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolineDTXSID2095938438520-68-2RefChem:103843DTXCID30207767837-124-76,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydro-isoquinolineN-Norcarnegine(+-)-Salsolidine1,2,3,4-Tetrahydro-6,7-dimethoxy-1-methylisoquinolineMFCD00694774

이름 더 보기

6,7-디메톡시-1-메틸-1,2,3,4-테트라히드로이소퀴놀린ST011972Prestwick_860AKOS BBS-00006812(±)-Salsolidine (>90%)6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-ium chlorideIsoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride

ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-METHYL-1,2,3,4-tetrahydro-6,7-dimethoxy-1-methyl-isoquinolinISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-METHYL-, HYDROCHLORIDESR-010008421496,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydro-isoquinoline;Salsolidine(+)-SalsolidineSpectrum_001738SpecPlus_000608

데이터베이스 식별자

CAS: 5784-74-7
PubChem CID: 10302
DTXSID: DTXSID20959384
ChEMBL: CHEMBL320193
ChEBI: CHEBI:94438
EC Number: 837-124-7
Nikkaji: J407.209J

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 30.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 210

실험 및 물리화학적 성질

Collision Cross Section · 2건

150.9 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

150.18 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 117 · 117-119 °C
끓는 점: 140 °C · 140 °C(Press: 1 Torr)
밀도: 1.034 · 1.034±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: 클로로포름(약간 용해됨), 에탄올(약간 용해됨)
물리적 상태: 결정성 고체
산도 계수 (pKa): 9.08 · 9.08±0.40(Predicted)
색상: Light yellow to brown
안정성: 흡습성

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.