3-メトキシベンズアミド

3-Methoxybenzamide

HCID 98487CAS 5813-86-5

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cccc(C(N)=O)c1
InChIKey: VKPLPDIMEREJJF-UHFFFAOYSA-N
分子式: C8H9NO2
平均分子量: 151.16 g/mol
単同位体質量: 151.06332853

名称と識別子

優先名称: 3-Methoxybenzamide
IUPAC: 3-methoxybenzamide
現地名: 3-メトキシベンズアミド
英語名: 3-Methoxybenzamide
分子式: C8H9NO2
分子量: 151.16

名称と別名

3-Methoxybenzamide5813-86-5m-Anisamidem-MethoxybenzamideBenzamide, 3-methoxy-M8502TLK983MBANSC-28589NSC-209527DTXSID00206848RefChem:94624DTXCID30129339

名称をさらに表示

3-メトキシベンズアミドM-メトキシベンズアミド3-メトキシベンズアミド, 97%3-MBA3-ANISAMIDE3-methoxy-benzamidButyryl-Coenzyme A sodium3-Methoxybenzamide, 10 mM in DMSO3-Methoxybenzamide , 3-Methoxybenzamide

227-379-73-Methoxy-benzamideMFCD00007986CHEMBL1239783MB3pax5-methoxybenzamidebenzamide, m-methoxy-

データベース識別子

CAS: 5813-86-5
PubChem CID: 98487
DTXSID: DTXSID00206848
ChEMBL: CHEMBL123978
UNII: M8502TLK98
EC Number: 227-379-7
Nikkaji: J218.071E

物性

構造計算による物性

XLogP: 0.9
極性表面積: 52.3 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: 11
形式電荷: 0
複雑度: 147

実験および物理化学的性質

Kovats Retention Index1581

物理化学的性質

融点: 132.5 · 132.5-135.5 °C (lit.)
沸点: 280 · 280.0±23.0 °C(Predicted)
比重(密度): 1.143 · 1.143±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,DMSO:PBS (pH 7.2) (1:1): 0.50 mg/ml,Ethanol: 1 mg/ml
外見: A crystalline solid
酸解離定数(Pka): 15.81 · 15.81±0.50(Predicted)
色: White to off-white
水溶解度: 水に溶ける。
BRN: 2206857 · 2206857
InChI: InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKey: VKPLPDIMEREJJF-UHFFFAOYSA-N
SMILES: C(N)(=O)C1=CC=CC(OC)=C1
CAS データベース: 5813 · 5813-86-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: CV5463333
hs_code: 2924297099
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological ClassificationChemicals and drugs that inhibit the action of POLY(ADP-RIBOSE)POLYMERASES.

応用分野 · 2 件

用途有機合成原料。

使用3-Methoxybenzamide is act as an inhibitor of ADP-ribosyltransferase. It is also a weak inhibitor of the essential bacterial cell division protein FtsZ. Alkyl derivatives of 3-Methoxybenzamide are potent antistaphylococcal compounds with suboptimal drug-like properties.