CAS 54916-66-4 5-Bromo-2-methoxypyridine-3-carboxylic acid (HCID 14371728)

기본 정보

CAS: 54916-66-4
표준 SMILES: COc1ncc(Br)cc1C(=O)O
InChIKey: SJLXURQPRRMPIV-UHFFFAOYSA-N
분자식: C7H6BrNO3
평균 분자량: 232.03 g/mol
단동위원소 질량: 230.95310515

이름 및 식별자

우선 이름: 5-Bromo-2-methoxypyridine-3-carboxylic acid
IUPAC: 5-bromo-2-methoxypyridine-3-carboxylic acid
영어명: 5-BROMO-2-METHOXY-NICOTINIC ACID
분자식: C7H6BrNO3
분자량: 232.03

이름 및 동의어

54916-66-45-bromo-2-methoxypyridine-3-carboxylic acid5-BROMO-2-METHOXY-3-PYRIDINECARBOXYLIC ACIDDTXSID20559520RefChem:533312DTXCID90510300611-211-85-Bromo-2-methoxynicotinic acid5-Bromo-2-methoxy-nicotinic acidMFCD066567715-bromo-2-methoxynicotinicacid3-PYRIDINECARBOXYLIC ACID, 5-BROMO-2-METHOXY-

이름 더 보기

Zinc043527125-Bromo-2-methoxynic5-Bromo-2-methoxynicotinicAci2-Methoxy-5-bromoinicotinic acid5-Bromo-2-methoxynicotinic acid 98%5-BROMO-2-METHOXY-NICOTINIC ACID ISO 9001：2015 REACH

CS-D1068AKOS005257697PS-6212SY007635EN300-1506765-bromo-2-methoxy-pyridine-3-carboxylic acid5-BROMO-2-METHOXSCHEMBL316314

데이터베이스 식별자

CAS: 54916-66-4
PubChem CID: 14371728
DTXSID: DTXSID20559520
EC Number: 611-211-8

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 59.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 176

물리화학적 성질

녹는점: 156 · 156-158
끓는 점: 324.8 · 324.8±42.0 °C(Predicted)
밀도: 1.713 · 1.713
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 2.97 · 2.97±0.10(Predicted)
물리적 상태: solid
InChI: InChI=1S/C7H6BrNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
InChIKey: SJLXURQPRRMPIV-UHFFFAOYSA-N
SMILES: C1(OC)=NC=C(Br)C=C1C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: nwg
HS 번호: 29333990
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT
위험 참고 사항: Irritant/Keep Cold
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

용도5-Bromo-2-methoxy-nicotinic acid is used as an intermediate in pharmaceutical synthesis and can be employed to prepare RXFP1 receptor agonists. Its synthetic products can selectively activate the RXFP1 receptor for the treatment of heart failure, with an EC50 value of approximately 6.3nM.