サルソリジン

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

HCID 10302CAS 5784-74-7

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc2c(cc1OC)C(C)NCC2
InChIKey: HMYJLVDKPJHJCF-UHFFFAOYSA-N
分子式: C12H17NO2
平均分子量: 207.27 g/mol
単同位体質量: 207.12592878

概要

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

名称と識別子

優先名称: 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
IUPAC: 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
現地名: サルソリジン
英語名: 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
分子式: C12H17NO2
分子量: 207.27

名称と別名

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

名称をさらに表示

N-ノルカルネギンST011972Prestwick_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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.7
極性表面積: 30.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 210

実験および物理化学的性質

Collision Cross Section · 2 件

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]

物理化学的性質

融点: 117 · 117-119 °C
沸点: 140 °C · 140 °C(Press: 1 Torr)
比重(密度): 1.034 · 1.034±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: クロロホルム（微量）、エタノール（微量）
外見: A crystalline solid
酸解離定数(Pka): 9.08 · 9.08±0.40(Predicted)
色: Light yellow to brown
安定性: Hygroscopic

安全と法規制

GHS分類

GHS Classification · 4 件

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.