4,5-ジフルオロアントラニル酸

2-Amino-4,5-difluorobenzoic acid

HCID 735965CAS 83506-93-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1cc(F)c(F)cc1C(=O)O
InChIKey: DGOZIZVTANAGCA-UHFFFAOYSA-N
分子式: C7H5F2NO2
平均分子量: 173.12 g/mol
単同位体質量: 173.02883484

概要

structure in first source

名称と識別子

優先名称: 2-Amino-4,5-difluorobenzoic acid
IUPAC: 2-amino-4,5-difluorobenzoic acid
現地名: 4,5-ジフルオロアントラニル酸
英語名: 2-Amino-4,5-difluorobenzoic acid
分子式: C7H5F2NO2
分子量: 173.12

名称と別名

2-Amino-4,5-difluorobenzoic acid83506-93-8DTXSID60352890RefChem:851502A45DFBADTXCID70303954627-164-14,5-Difluoroanthranilic acidMFCD00077509Benzoic acid, 2-amino-4,5-difluoro-SCHEMBL2227334,5-difluoro anthranilic acid

名称をさらに表示

4,5-ジフルオロアントラニル酸2-アミノ-4,5-ジフルオロ安息香酸BUTTPARK 49\07-412-Amino-4,5-difluoro4,5-DifluoroanthranilicAcid>2-AMINO-4,5-DIFLUOROBENZOIC ACIDBenzoicacid, 2-aMino-4,5-difluoro-2-Amino-4,5-difluorobenzoic acid,4,5-Difluoroanthranilic2-Carboxy-4,5-difluoroaniline, 4,5-Difluoroanthranilic acid2-Amino-4,5-difluorobenzoic acid,4,5-Difluoroanthranilic acid4,5-difluoroanthranilic acid (2-amino-4,5-difluorobenzoic acid)

2-amino-4,5-difluoro benzoic acid4,5-Difluoroanthranilic acid, 97%CX1067AKOS005064043AC-3213BS-3943SY004952D4063

データベース識別子

CAS: 83506-93-8
PubChem CID: 735965
DTXSID: DTXSID60352890
EC Number: 627-164-1
Nikkaji: J510.176J

物性

構造計算による物性

XLogP: 1.5
極性表面積: 63.3 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 188

物理化学的性質

融点: 181 · 181-185 °C
沸点: 326.8 · 326.8±42.0 °C(Predicted)
比重(密度): 1.536 · 1.536±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 4.54 · 4.54±0.10(Predicted)
外見: 液体
色: 無色透明～麦わら色
BRN: 2834162 · 2834162
主な用途: ペプチド合成
InChI: 1S/C7H5F2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)
InChIKey: DGOZIZVTANAGCA-UHFFFAOYSA-N
SMILES: Nc1cc(F)c(F)cc1C(O)=O
CAS データベース: 83506 · 83506-93-8(CAS DataBase Reference)

化学的性質

化学的特性Beige solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29224999
risk_code: 36/37/38-36-26
hazard_code: Xi
safety_code: 26-36-36/37/38
hazard_class: IRRITANT
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2-Amino-4,5-difluorobenzoic acid is a benzoic acid derivative used as an intermediate in icotinib. icotinib is an effective and highly selective oral epidermal growth factor receptor tyrosine kinase inhibitor (EGFR-TKI) for the treatment of patients with advanced non-small-cell lung cancer (NSCLC) who have failed prior chemotherapy.