CAS 757251-39-1 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide (HCID 46835219)

基本情報

CAS: 757251-39-1
標準SMILES: CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1
InChIKey: ZQHJPIPGBODVTG-UHFFFAOYSA-N
分子式: C13H12FN3O2
平均分子量: 261.25 g/mol
単同位体質量: 261.0913548

名称と識別子

優先名称: 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide
IUPAC: 4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide
現地名: 4-(4-アミノ-3-フルオロフェノキシ)-N-メチル-2-ピリジンカルボキサミド
英語名: 4-(4-Amino-3-fluorophenoxy)-N-methylpicolinamide
分子式: C13H12FN3O2
分子量: 261.25

名称と別名

757251-39-14-(4-AMINO-3-FLUOROPHENOXY)-N-METHYLPYRIDINE-2-CARBOXAMIDEEC 692-721-8DTXSID10676336RefChem:97199DTXCID10627085692-721-84-(4-Amino-3-fluorophenoxy)-N-methylpicolinamideMFCD09033852C13H12FN3O22-Pyridinecarboxamide,4-(4-amino-3-fluorophenoxy)-N-methyl-Regorafenib EP Impurity A

名称をさらに表示

4-(4-アミノ-3-フルオロフェノキシ)-N-メチル-2-ピリジンカルボキサミドRG-M2Regofenib impurity 4Regorafenib USP RC ARegorafenib Impurity 35Regorafenib Intermediate4-(4-amino-3-fluorophenoxy)1,3-dimethyl-35-nitrosoureaRegorafenib Related Compound AAFP-Picolin Methylamide Impurity

4-(4-Amino-3-fluorophenoxy)pyridine-2-carboxylic acid methylamideSCHEMBL4005924-(4-amino-3-fluoro-phenoxy)-pyridine-2-carboxylic acid methylamide4-(4-amino-3-fluorophenoxy)-N-methyl-2-Pyridinecarboxamide4-(4Amino-3-fluoro-phenoxy)-pyridine-2-carboxylic acid methylamideRegorafenib impurity A4-(4-Amino-3-fluoRegorafenib impurity A CRS

物性

構造計算による物性

XLogP: 1.4
極性表面積: 77.2 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: 3
重原子数: 19
形式電荷: 0
複雑度: 316

物理化学的性質

融点: 143 °C · 143 °C
沸点: 459.8 · 459.8±45.0 °C(Predicted)
比重(密度): 1.305 · 1.305
蒸気圧: 0 Pa · 0Pa at 20℃
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 13.92 · 13.92±0.46(Predicted)
色: オレンジ～ダークレッド～ブラウン
水溶解度: 190 mg/L · 190mg/L at 20℃
主な用途: 医薬品（低分子化合物）
InChI: InChI=1S/C13H12FN3O2/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8/h2-7H,15H2,1H3,(H,16,18)
InChIKey: ZQHJPIPGBODVTG-UHFFFAOYSA-N
SMILES: C1(C(NC)=O)=NC=CC(OC2=CC=C(N)C(F)=C2)=C1
LogP: 1.3 at · 1.3 at 25℃

化学的性質

化学的特性4-(4-Amino-3-fluorophenoxy)-N-methylpicolinamide has the appearance of a white to yellow powder or crystals, which is stable and non-reactive under normal conditions of use, storage and transport.

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 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.