Desmetramadol

HCID 9838803

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 144830-14-8
標準SMILES: CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
分子式: C15H23NO2
平均分子量: 249.35 g/mol

概要

O-Desmethyltramadol is a ring assembly and an alkylbenzene.

名称と識別子

優先名称: Desmetramadol
IUPAC: 3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol
英語名: (+)-(1R,2R)-O-Desmethyl tramadol HCl
分子式: C15H23NO2
分子量: 249.35

名称と別名

O-DesmethyltramadolO-DESMETHYL TRAMADOLO-DemethyltramadolMono-O-demethyltramadol80456-81-1tramadol M1 metabolite2WA8F50C3FDesmetramadolO-DSMTDTXSID401044548(RR,SS)-3-(2-((DIMETHYLAMINO)METHYL)-1-HYDROXYCYCLOHEXYL)PHENOLO-Demethyl tramadol

名称をさらに表示

3-((1R,2R)-2-((dimethylamino)methyl)-1-hydroxycyclohexyl)phenol(+)-(1R,2R)-O-Desmethyl tramadol HClPhenol, 3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-

desmetramadolum3-((1R,2R)-2-((dimethylamino)methyl)-1-hydroxy-cyclohexyl)phenol3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxy-cyclohexyl]phenolRefChem:585809DTXCID601526667999-177-3(+)-O-DesmethyltramadolUNII-2WA8F50C3F

データベース識別子

CAS: 144830-14-8、80456-81-1
PubChem CID: 9838803
DTXSID: DTXSID401044548
ChEMBL: CHEMBL1400、CHEMBL201556、CHEMBL4650315
ChEBI: CHEBI:165221
UNII: 2WA8F50C3F、9W28LW2ET5
EC Number: 999-177-3
Nikkaji: J434.999G

物性

構造計算による物性

XLogP: 2.3
極性表面積: 43.7 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 18
形式電荷: 0
複雑度: 269

実験および物理化学的性質

DrugsPharmaceuticals -> Metabolite of Tramadol

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

沸点: 403.3 · 403.3±25.0 °C(Predicted)
比重(密度): 1.104 · 1.104±0.06 g/cm3(Predicted)
酸解離定数(Pka): 10 · 10.00±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P273, P301+P316, P304+P340, P319, P321, P330, P391, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

hs_code: 9999999999

化学と産業

薬理情報

MeSH Pharmacological ClassificationCompounds with activity like OPIATE ALKALOIDS, acting at OPIOID RECEPTORS. Properties include induction of ANALGESIA or NARCOSIS.

Tissue LocationsKidney

Cellular LocationsCytoplasm

Metabolite PathwaysTramadol Metabolism Pathway