2-クロロ-N-メチル-3-オキソブチルアミド

Butanamide, 2-chloro-N-methyl-3-oxo-

HCID 20065CAS 4116-10-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CNC(=O)C(Cl)C(C)=O
InChIKey: XIWMZCRVSYHMER-UHFFFAOYSA-N
分子式: C5H8ClNO2
平均分子量: 149.57 g/mol
単同位体質量: 149.02435618

名称と識別子

優先名称: Butanamide, 2-chloro-N-methyl-3-oxo-
IUPAC: 2-chloro-N-methyl-3-oxobutanamide
現地名: 2-クロロ-N-メチル-3-オキソブチルアミド
英語名: 2-Chloro-N-methylacetoacetamide
分子式: C5H8ClNO2
分子量: 149.58

名称と別名

2-CHLORO-N-METHYL-3-OXOBUTANAMIDE4116-10-32-Chloro-N-methylacetoacetamideN-Methyl-2-chloroacetoacetamideButanamide, 2-chloro-N-methyl-3-oxo-BRN 2075916Acetoacetamide, 2-chloro-N-ethyl-EINECS 223-907-5alpha-Chloroacetoacetic acid monoethylamidealpha-Chloracetessigsaeureaethylamid [German]DTXSID70884036alpha-Chloracetessigsaeureaethylamid

名称をさらに表示

2-クロロ-N-メチル-3-オキソブチルアミドN-メチル-2-クロロ-3-オキソブタンアミド2-クロロ-N-メチルアセトアセトアミド1-Chloroacetoacetomethylamine2-chloro-n-ethyl-acetoacetamidA-ChloroAcetoN-Methylacetamideα-chloro aceto N-methylacetamideN-Methyl-2-chloro-3-oxobutanamide2-chloro-3-keto-N-methyl-butyramide

RefChem:121990DTXCID0010235082-Chloro-N-methyl-3-oxobutyramide2-Chloro-N-methyl-3-oxo-butanamideSCHEMBL2446904a-chloro-N-methyl-acetoacetamideN-methyl-alpha-chloracetoacetamideSBB042489

データベース識別子

CAS: 4116-10-3
PubChem CID: 20065
DTXSID: DTXSID70884036
EC Number: 223-907-5
Nikkaji: J43.147H

物性

構造計算による物性

XLogP: 0.1
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: 2
重原子数: 9
形式電荷: 0
複雑度: 135

物理化学的性質

融点: 78 · 78-80 °C
沸点: 284.1 · 284.1±30.0 °C(Predicted)
比重(密度): 1.2253 · 1.2253 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
酸解離定数(Pka): 10.01 · 10.01±0.46(Predicted)
EPAの化学物質情報: 2 · 2-Chloro-N-methyl-3-oxobutanamide (4116-10-3)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Butanamide, 2-chloro-N-methyl-3-oxo-

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

tsca: TSCA listed
rtecs: AK3910000
ridadr: 2923
毒性: mouse,LD50,oral,750mg/kg (750mg/kg),LUNGS, THORAX, OR RESPIRATION: DYSPNEABEHAVIORAL: ANTIPSYCHOTIC,Archiv fuer Toxikologie. Vol. 18, Pg. 316, 1960.
risk_code: 22-24-37/38-41-43
化審法: 新規公示化学物質（2011年3月31日以前届出）
hazard_code: T
safety_code: 26-28-36/37/39-45
hazard_class: 8
packing_group: III

化学と産業

用途と製造

General Manufacturing InformationButanamide, 2-chloro-N-methyl-3-oxo-: ACTIVE

応用分野 · 1 件

使用2-Chloro-N-methyl-3-oxo-butanamide is used in the preparation of piperidinylmethyl (thiazolyl)phenylcarbamates which are useful as M3 muscarinic acetylcholine receptor antagonists for the treatment of chronic obstructive lung diseases, chronic bronchitis, asthma, and other disease.

上流・下流製品情報

上流原料

メチルアミン N-メチルアセトアセトアミド (約70%水溶液)ジクロロエタン

サプライヤー6 社

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