6-ニトロ-m-アニシジン

5-Methoxy-2-nitroaniline

HCID 85300

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16133-49-6
標準SMILES: COc1ccc([N+](=O)[O-])c(N)c1
InChIKey: QEHVRGACCVLLNN-UHFFFAOYSA-N
分子式: C7H8N2O3
平均分子量: 168.15 g/mol
単同位体質量: 168.05349212

名称と識別子

優先名称: 5-Methoxy-2-nitroaniline
IUPAC: 5-methoxy-2-nitroaniline
現地名: 6-ニトロ-m-アニシジン
英語名: 5-Methoxy-2-nitroaniline
分子式: C7H8N2O3
分子量: 168.15

名称と別名

5-methoxy-2-nitroaniline16133-49-6BENZENAMINE, 5-METHOXY-2-NITRO-5-methoxy-2-nitrobenzenamine5Methoxy-2-nitroaniline2-Nitro-5-methoxyaniline5YZ47N4AR5EINECS 240-293-4DTXSID90167116RefChem:536662DTXCID9089607240-293-4

名称をさらに表示

5-メトキシ-2-ニトロベンゼンアミン3-メトキシ-6-ニトロアニリン5-メトキシ-2-ニトロアニリン2-ニトロ-5-メトキシアニリン6-ニトロ-m-アニシジン2-アミノ-4-メトキシ-1-ニトロベンゼン3-アミノ-4-ニトロアニソールBUTTPARK 148\07-496-Nitro-m-anisidine3-Methoxy-6-nitroanilineEsomeprazole Impurity 140Amylmetacresol Impurity 115-Methoxy-2-nitroaniline>5-Methoxy-2-nitrobenzenamine

5-Methoxy-2-nitrophenylamineMFCD001795735-methoxy-2-nitro-aniline5-methoxy-2-nitro-phenylamine3-Amino-4-nitroanisoleEsomeprazole Impurity 44(5-Methoxy-2-nitrophenyl)amine; 2-Nitro-5-methoxyaniline; 3-Methoxy-6-nitroaniline; 5-Methoxy-2-nitroaniline; 5-Methoxy-2-nitrobenzenamineBENZENAMINE,5-METHOXY-2-NITRO-

データベース識別子

CAS: 16133-49-6
PubChem CID: 85300
DTXSID: DTXSID90167116
UNII: 5YZ47N4AR5
EC Number: 240-293-4
Nikkaji: J154.690B

物性

構造計算による物性

XLogP: 1.9
極性表面積: 81.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 169

物理化学的性質

融点: 131 °C · 131°C
沸点: 337.07 °C · 337.07°C (rough estimate)
比重(密度): 1.2089 · 1.2089 (estimate)
屈折率: 1.601 · 1.6010 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム（微量、加熱）、DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): -0.61 · -0.61±0.25(Predicted)
色: 黄色
InChI: InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3
InChIKey: QEHVRGACCVLLNN-UHFFFAOYSA-N
SMILES: C1(N)=CC(OC)=CC=C1[N+]([O-])=O
CAS データベース: 16133 · 16133-49-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.；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 Sens. 1 (97.5%)

安全データ

wgk: 3
hs_code: 2922290090
risk_code: 20/21/22-36/37/38-43
化審法: (3)-803
hazard_code: T,Xi
safety_code: 26-36/37/39-36/37
Hazard Classifications: Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用5-Methoxy-2-nitrobenzenamine is used in the synthesis of methoxybenzimidazole compounds as inhibitors of PI3K, used in the therapeutic treatment of cancer. Also used in the synthesis of NR2B-selective NMDA receptor antagonists in the treatment of a range of nervous system disorders