CAS 107504-07-4 Methyl 5-fluoropyridine-2-carboxylate (HCID 23053520)

기본 정보

CAS: 107504-07-4
표준 SMILES: COC(=O)c1ccc(F)cn1
InChIKey: KCMBKUFSDZMQEM-UHFFFAOYSA-N
분자식: C7H6FNO2
평균 분자량: 155.13 g/mol
단동위원소 질량: 155.03825665

이름 및 식별자

우선 이름: Methyl 5-fluoropyridine-2-carboxylate
IUPAC: methyl 5-fluoropyridine-2-carboxylate
현지명: 2-피리딘카르복실산,5-플루오로-,메틸에스테르(9CI)
영어명: Methyl 5-fluoropicolinate
분자식: C7H6FNO2
분자량: 155.13

이름 및 동의어

107504-07-4Methyl 5-Fluoropyridine-2-carboxylateDTXSID00630088RefChem:817069DTXCID90580841813-296-9Methyl 5-fluoropicolinateMFCD118456302-Pyridinecarboxylic acid, 5-fluoro-, methyl ester2-Pyridinecarboxylicacid,5-fluoro-,methylester(9ci)SB13519SY096916

이름 더 보기

2-피리딘카르복실산,5-플루오로-,메틸에스테르(9CI)5-fluoropyridine methyl formate5-fluoropyridolinate methyl estermethyl 5-fluoro-2-pyridinecarboxylate5-fluoro-2-pyridinecarboxylic acid methy5-Fluoropyridine-2-carboxylic acid methyl ester5-fluoro-2-pyridinecarboxylic acid methyl ester

CS-0018830AMY6520Methyl5-fluoropicolinate5-fluoro-pyridine-2-carboxylic acid methyl esterSCHEMBL424744SCHEMBL20969977SCHEMBL296145765-fluoro-2-pyridinecarboxylic ac

데이터베이스 식별자

CAS: 107504-07-4
PubChem CID: 23053520
DTXSID: DTXSID00630088
EC Number: 813-296-9
Nikkaji: J3.367.069I

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 151

물리화학적 성질

끓는 점: 217.2 · 217.2±20.0 °C(Predicted)
밀도: 1.243 · 1.243±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): -0.73 · -0.73±0.10(Predicted)
물리적 상태: 고체
색상: 회백색
InChI: InChI=1S/C7H6FNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
InChIKey: KCMBKUFSDZMQEM-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=C(F)C=C1

안전 및 규제

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 20-10-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18178

안전 데이터

HS 번호: 2933399990

화학 및 산업

응용 분야

용도Methyl 5-fluoropicolinate is a fluoroorganic heterocyclic compound that can be used in the preparation of BTK inhibitors or degradation agents for the treatment of BTK-related diseases such as tumours or autoimmune system disorders.