4-アセトアミドシクロヘキサノン

N-(4-Oxocyclohexyl)acetamide

HCID 538565CAS 27514-08-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)NC1CCC(=O)CC1
InChIKey: WZEMYWNHKFIVKE-UHFFFAOYSA-N
分子式: C8H13NO2
平均分子量: 155.19 g/mol
単同位体質量: 155.09462866

名称と識別子

優先名称: N-(4-Oxocyclohexyl)acetamide
IUPAC: N-(4-oxocyclohexyl)acetamide
現地名: 4-アセトアミドシクロヘキサノン
英語名: N-(4-Oxocyclohexyl)acetamide
分子式: C8H13NO2
分子量: 155.19

名称と別名

N-(4-Oxocyclohexyl)acetamide4-AcetamidocyclohexanoneEC 608-106-4DTXSID40337089RefChem:827879DTXCID30288177608-106-427514-08-54-acetamido-cyclohexanone4-n-acetyl-amino-cyclohexanoneAcetamide, N-(4-oxocyclohexyl)-N-(4-oxocyclohexyl) acetamide

名称をさらに表示

4-アセトアミドシクロヘキサノンN-(4-オキソシクロヘキシル)アセトアミドP-アセトアミドシクロヘキサノンCarprofen Impurity 13Pramipexole Impurity 78p-Acetamidocyclohexanone4-ACETAMINO CYCLOHEXANONE4-acetamide cyclohexanone4-Acetamidocyclohexanone 97%N-4-acetylaminocyclohexanone4-N-Acetyl-aMinocyclohexanoe

MFCD037034624-acetamido cyclohexanone4-Acetamidocyclohexanone, 97%AKOS0013726624-(Acetylamino)cyclohexanoneEN300-272824-n-acetylamino cyclohexanone4-(Acetylamino)cyclohexanone; 4-Acetamidocyclohexanone

データベース識別子

CAS: 27514-08-5
PubChem CID: 538565
DTXSID: DTXSID40337089
EC Number: 608-106-4
Nikkaji: J604.863C

物性

構造計算による物性

XLogP: -0.2
極性表面積: 46.2 Å²
水素結合供与体数: 1
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: 167

物理化学的性質

融点: 137 °C · 137 °C
沸点: 359.1 · 359.1±31.0 °C(Predicted)
比重(密度): 1.07 · 1.07±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 15.76 · 15.76±0.20(Predicted)
外見: 個体
色: オフホワイト
InChI: InChI=1S/C8H13NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7H,2-5H2,1H3,(H,9,10)
InChIKey: WZEMYWNHKFIVKE-UHFFFAOYSA-N
SMILES: C(NC1CCC(=O)CC1)(=O)C
CAS データベース: 27514 · 27514-08-5(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.

Warning

H315 (97.9%): 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 47 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 20-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19331

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

安全データ

wgk: 3
hs_code: 29242990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用N-(4-Oxocyclohexyl)acetamide is a metabolite of (trans-N-(4-nitroxycyclohexyl)acetamide (CAS 137213-91-3). N-(4-Oxocyclohexyl)acetamide has been used as a reactant in the preparation of 2-Pyrimidinecarbonitrile derivatives as falcipain inhibitors and antiparasitic agents.