Desmetramadol

HCID 9838803

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기본 정보

CAS: 144830-14-8
표준 SMILES: CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
분자식: C15H23NO2
평균 분자량: 249.35 g/mol

개요

O-Desmethyltramadol is a ring assembly and an alkylbenzene.

이름 및 식별자

우선 이름: Desmetramadol
IUPAC: 3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol
영어명: (+)-(1R,2R)-O-Desmethyl tramadol HCl
분자식: C15H23NO2
분자량: 249.35

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 43.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 18
형식 전하: 0
복잡도: 269

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Tramadol

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

끓는 점: 403.3 · 403.3±25.0 °C(Predicted)
밀도: 1.104 · 1.104±0.06 g/cm3(Predicted)
산도 계수 (pKa): 10 · 10.00±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

HS 번호: 9999999999

화학 및 산업

약리 정보

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