6-Methoxyisoquinoline

HCID 11040978CAS 52986-70-6

기본 정보

표준 SMILES: COc1ccc2cnccc2c1
InChIKey: XZNUJESLPUNSNO-UHFFFAOYSA-N
분자식: C10H9NO
평균 분자량: 159.18 g/mol
단동위원소 질량: 159.06841391

이름 및 식별자

우선 이름: 6-Methoxyisoquinoline
IUPAC: 6-methoxyisoquinoline
영어명: 6-Methoxyisoquinoline
분자식: C10H9NO
분자량: 159.18

이름 및 동의어

6-methoxyisoquinoline52986-70-6DTXSID60452920RefChem:543715DTXCID00403739836-137-56-methoxy-isoquinoline6-Methoxy IsoquinolineMFCD04114861ISOQUINOLINE, 6-METHOXY-6-isoquinolinyl methyl etherSCHEMBL1204577

이름 더 보기

6-methoxylisoquinoline6-Methoxyisoquinoline 90%6-Methoxy-2-azanaphthalene6-Methoxyisoquinoline, 98% (Custom work)6-Methoxyisoquinoline ISO 9001：2015 REACH

S-3536AKOS005255310AB19119FS-3055AMY18040SCHEMBL577971SCHEMBL8344902SCHEMBL27163536

데이터베이스 식별자

CAS: 52986-70-6
PubChem CID: 11040978
DTXSID: DTXSID60452920
EC Number: 836-137-5
Nikkaji: J708.180D

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 22.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 149

실험 및 물리화학적 성질

LogP2.22

물리화학적 성질

끓는 점: 88 · 88-95C/0.8 Torr
밀도: 1.13 · 1.130±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 디클로로메탄에 용해됨
물리적 상태: 기름
산도 계수 (pKa): 6.11 · 6.11±0.10(Predicted)
색상: 옅은 노랑
InChI: InChI=1S/C10H9NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-7H,1H3
InChIKey: XZNUJESLPUNSNO-UHFFFAOYSA-N
SMILES: C1C2=C(C=C(OC)C=C2)C=CN=1

화학적 성질

Clear Oil

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2933499090
hazard_code: Xi
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도6-Methoxy Isoquinoline (cas# 52986-70-6) is a compound useful in organic synthesis.

제조 방법 · 1건

6-Methoxyisoquinoline synthesis: Using benzaldehyde as the starting material, m-methoxybenzaldehyde is obtained through nitration, reduction, diazotization, hydrolysis and methylation, and 3-methoxybenzaldehyde is obtained through condensation with nitromethane Shiff base and reduction of aluminum hydride -p-Phenylethylamine. The Pictet-Spengler reaction of 3-methoxyl-p-phenylethylamine and 40% aqueous formaldehyde produces 6-methoxyl-1,2,3,4-tetrahydroisoquinoline, and then obtains the target compound in dehydrogenation 6-Methoxyisoquinoline.