Codeine methyl ether

HCID 5492619

基本情報

CAS: 2859-16-7
標準SMILES: COc1ccc2c3c1O[C@H]1[C@@H](OC)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: HGPQAWTZLJXCTC-SSTWWWIQSA-N
分子式: C19H23NO3
平均分子量: 313.4 g/mol
単同位体質量: 313.1677936

概要

impurity found in semi-synthetic codeine base; structure given in first source; RN given refers to parent cpd 5alpha,6alpha-isomer; RN for cpd without isomeric designation not avail 4/91

名称と識別子

優先名称: Codeine methyl ether
IUPAC: (4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

名称と別名

MethylcodeineCodeine methyl ether2859-16-7O(6)-Codeine methyl ether15M9MY9A04OCMERefChem:918895220-674-16-O-Methyl CodeineDimethylmorphine(4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolineO6-Methylcodeine

名称をさらに表示

6-MethoxycodeineCodeine EP Impurity A6-O-Methyl Codeine (1mg/ml in Acetonitrile)EINECS 220-674-1Methyl codeineUNII-15M9MY9A04O-MethylcodeineMorphinan, 7,8-didehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.,6.alpha.)-

データベース識別子

CAS: 2859-16-7
PubChem CID: 5492619
DTXSID: DTXSID30951258
ChEMBL: CHEMBL412301
UNII: 15M9MY9A04
EC Number: 220-674-1
Nikkaji: J15.153J

物性

構造計算による物性

XLogP: 1.7
極性表面積: 30.9 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 23
形式電荷: 0
複雑度: 523

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P270, P271, P284, P301+P317, P304+P340, P319, P330, P342+P316, P403, 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.