2'-ヒドロキシアセトアニリド

2-Acetamidophenol

HCID 11972CAS 4746-61-6

基本情報

標準SMILES: CC(=O)Nc1ccccc1O
InChIKey: ADVGKWPZRIDURE-UHFFFAOYSA-N
分子式: C8H9NO2
平均分子量: 151.16 g/mol
単同位体質量: 151.06332853

概要

2-acetamidophenol is a member of the class of phenols that is 2-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. A positional isomer of paracetamol which possesses anti-inflammatory, anti-arthritic and anti-platelet aggregation properties. It has a role as an antineoplastic agent, an antirheumatic drug, a platelet aggregation inhibitor, an anti-inflammatory agent, an apoptosis inducer and a xenobiotic metabolite. It is a member of acetamides and a member of phenols.

名称と識別子

優先名称: 2-Acetamidophenol
IUPAC: N-(2-hydroxyphenyl)acetamide
現地名: ヒドロキシアセチルアミノベンゼン
英語名: 2-Hydroxy-N-phenylacetamide
分子式: C8H9NO2
分子量: 151.16

名称と別名

2-Acetamidophenol614-80-2N-(2-Hydroxyphenyl)acetamideo-Hydroxyacetanilide2-Hydroxyacetanilide2-Acetaminophenolo-Acetamidophenol2-(Acetylamino)phenolo-(Acetylamino)phenolo-AcetaminophenolN-Acetyl-o-aminophenolN-Acetyl-2-aminophenol

名称をさらに表示

N-フェニル-2-ヒドロキシアセトアミドグリコラニリド2-ヒドロキシ-N-フェニルアセトアミドグリコールアニリドヒドロキシアセチルアミノベンゼンGlycolanilideCetirizine Impurity 52Cinnarizine Impurity 52HydroxyacetylaminobenzeneDiclofenac EP Impurity 132-Hydroxy-N-phenylacetamideN-Phenyl-2-hydroxyacetamideDiclofenac sodium impurity 1Diclofenac Sodium Impurity 32Acetamide, 2-hydroxy-N-phenyl-

Acet-o-aminofenolAcetanilide, 2'-hydroxy-o-AcetylaminofenolDTXSID80220824AS8989RNI2-(N-ACETYLAMINO)PHENOLDTXCID402082CHEBI:143107

データベース識別子

CAS: 4746-61-6、57047-65-1、614-80-2
PubChem CID: 11972
DTXSID: DTXSID8022082
ChEMBL: CHEMBL1456301
ChEBI: CHEBI:143107
UNII: 4AS8989RNI
EC Number: 210-396-9
Nikkaji: J43.339J

物性

構造計算による物性

XLogP: 0.7
極性表面積: 49.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 147

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

Collision Cross Section130.2 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8022082]

物理化学的性質

融点: 92 °C · 92 °C
沸点: 273.17 °C · 273.17°C (rough estimate)
比重(密度): 1.2023 · 1.2023 (rough estimate)
屈折率: 1.581 · 1.5810 (estimate)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 13.41 · 13.41±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.