ネホパム

Nefopam

HCID 4450CAS 13669-70-0

基本情報

標準SMILES: CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
分子式: C17H19NO
平均分子量: 253.34 g/mol
単同位体質量: 253.14666423

概要

5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine is a member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. It is a tertiary amino compound and a benzoxazocine.

名称と識別子

優先名称: Nefopam
IUPAC: 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
現地名: ネホパム
英語名: 3-Methyl-7-phenyl-6-oxa-3-azabicyclo[6.4.0]dodeca-8,10,12-triene
分子式: C17H19NO
分子量: 253.34

名称と別名

nefopam13669-70-0FenazoxineNefopamum1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-4UP8060B7JDTXSID20485353,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocinNefopam, SilentanRefChem:832138DTXCID8028002CHEBI:88316

名称をさらに表示

3,4,5,6-テトラヒドロ-5-メチル-1-フェニル-1H-2,5-ベンゾオキサゾシンネホパムネフォパム5-メチル-1-フェニル-3,4,5,6-テトラヒドロ-1H-2,5-ベンゾオキサゾシンHCL NefopamNefopanNefopami(?)-NefopamNEFOPAMI HCLInduced insectNefopam HCL CP2000Nefopanhydrochloride

N02BG061H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-(8CI,9CI)237-148-25-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-benzo[f][1,4]oxazocine5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocineCHEBI:883183-Methyl-7-phenyl-6-oxa-3-azabicyclo[6.4.0]dodeca-8,10,12-triene

データベース識別子

CAS: 13669-70-0、23327-57-3
PubChem CID: 4450
DTXSID: DTXSID2048535
ChEMBL: CHEMBL465026
ChEBI: CHEBI:88318
UNII: 4UP8060B7J
EC Number: 237-148-2
Nikkaji: J8.442E

物性

構造計算による物性

XLogP: 2.9
極性表面積: 12.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 19
形式電荷: 0
複雑度: 274

実験および物理化学的性質

LogP3.02

Human Drugs · 2 件

Breast Feeding; Lactation; Milk, Human; Analgesics, Non-Narcotic

Pharmaceuticals

Collision Cross Section · 3 件

157.1 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

157.6 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated]

160.85 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

沸点: 396.54 °C · 396.54°C (rough estimate)
比重(密度): 1.0078 · 1.0078 (rough estimate)
屈折率: 1.54 · 1.5400 (estimate)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 9.16 · 9.16±0.70(Predicted)
CAS データベース: 13669 · 13669-70-0(CAS DataBase Reference)

安全と法規制

危険有害性情報

Other Safety InformationIMAP assessments - 1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-: Human health tier I assessment

毒性情報

Drug Induced Liver Injury · 4 件

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

Nefopam

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

化学と産業

薬理情報

ATC Code · 3 件

N02BG06

N - Nervous system

QN - Nervous system

MeSH Pharmacological ClassificationA subclass of analgesic agents that typically do not bind to OPIOID RECEPTORS and are not addictive. Many non-narcotic analgesics are offered as NONPRESCRIPTION DRUGS.

用途と製造

Use ClassificationPharmaceuticals

上流・下流製品情報

上流原料

トルエン-4-スルホン酸ベンゾフェノン臭化水素酸 PARA TOLUENE 水素化ほう素カリウムベンズヒドロール安息香酸塩化スルフィニル活性炭素塩酸 2-ベンゾイル安息香酸 2-(メチルアミノ)エタノール

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