4-(4-아미노-3-플루오로페녹시)-N-메틸피콜린아미드

4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide

HCID 46835219

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 757251-39-1
표준 SMILES: CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1
InChIKey: ZQHJPIPGBODVTG-UHFFFAOYSA-N
분자식: C13H12FN3O2
평균 분자량: 261.25 g/mol
단동위원소 질량: 261.0913548

이름 및 식별자

우선 이름: 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide
IUPAC: 4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide
현지명: 4-(4-아미노-3-플루오로페녹시)-N-메틸피콜린아미드
영어명: 4-(4-Amino-3-fluorophenoxy)-N-methylpicolinamide
분자식: C13H12FN3O2
분자량: 261.25

이름 및 동의어

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

이름 더 보기

4-(4-아미노-3-플루오로페녹시)-N-메틸피콜린아미드RG-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

데이터베이스 식별자

CAS: 757251-39-1
PubChem CID: 46835219
DTXSID: DTXSID10676336
ChEBI: CHEBI:188516
EC Number: 692-721-8
Nikkaji: J3.555.584F

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 77.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 19
형식 전하: 0
복잡도: 316

물리화학적 성질

녹는점: 143 °C · 143 °C
끓는 점: 459.8 · 459.8±45.0 °C(Predicted)
밀도: 1.305 · 1.305
증기압: 0 Pa · 0Pa at 20℃
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), DMSO(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 13.92 · 13.92±0.46(Predicted)
색상: 주황색부터 진한 빨간색, 갈색까지
수용성: 190 mg/L · 190mg/L at 20℃
주요 응용: 의약품(소분자)
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℃

화학적 성질

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.

안전 및 규제

GHS 분류

GHS Classification · 5건

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.