3-피리딘-4-일-프로피온산

3-(Pyridin-4-yl)propanoic acid

HCID 233243CAS 6318-43-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)CCc1ccncc1
InChIKey: WSXGQYDHJZKQQB-UHFFFAOYSA-N
분자식: C8H9NO2
평균 분자량: 151.16 g/mol
단동위원소 질량: 151.06332853

이름 및 식별자

우선 이름: 3-(Pyridin-4-yl)propanoic acid
IUPAC: 3-pyridin-4-ylpropanoic acid
현지명: 3-피리딘-4-일-프로피온산
영어명: 3-Pyridin-4-yl-propionic acid
분자식: C8H9NO2
분자량: 151.16

이름 및 동의어

3-(pyridin-4-yl)propanoic acidDTXSID70283449RefChem:496094DTXCID40234600675-337-56318-43-03-Pyridin-4-yl-propionic acid4-pyridinepropanoic acid3-(4-pyridyl)propanoic acid3-pyridin-4-ylpropanoic acid4-Pyridinepropionic acid3-(4-Pyridyl)propionic Acid

이름 더 보기

3-피리딘-4-일-프로피온산CHEMBRDG-BB 40041704?Pyridyl?3?propanoic acid3-(4-pyridinyl)propionic acid3-(4-Pyridyl)propionicacid,97%

MFCD000848463-(4-pyridinyl)propanoic acidNSC-316013-(4-Pyridyl)propionicAcid3-(Pyridin-4-yl)propionic acid4-carboxyethylpyridinePyrid-4-ylpropionic acidD4K7HE4J9Z

데이터베이스 식별자

CAS: 6318-43-0
PubChem CID: 233243
DTXSID: DTXSID70283449
UNII: D4K7HE4J9Z
EC Number: 675-337-5
Nikkaji: J870.292F

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 130

실험 및 물리화학적 성질

Ionization Efficiency · 6건

Positive

3.65

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

물리화학적 성질

녹는점: 231 ℃ · 231℃
끓는 점: 311.9 · 311.9±17.0 °C(Predicted)
밀도: 1.193 · 1.193±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 4.2 · 4.20±0.10(Predicted)
색상: 하얀색
InChI: 1S/C8H9NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h3-6H,1-2H2,(H,10,11)
InChIKey: WSXGQYDHJZKQQB-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccncc1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 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.