2-히드록시-5-메틸피리딘

2-Hydroxy-5-methylpyridine

HCID 70482CAS 1003-68-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc(=O)[nH]c1
InChIKey: SOHMZGMHXUQHGE-UHFFFAOYSA-N
분자식: C6H7NO
평균 분자량: 109.13 g/mol
단동위원소 질량: 109.05276384

개요

5-Methyl-2-pyridinol is a member of methylpyridines.

이름 및 식별자

우선 이름: 2-Hydroxy-5-methylpyridine
IUPAC: 5-methyl-1H-pyridin-2-one
현지명: 2-히드록시-5-메틸피리딘
영어명: 2-Hydroxy-5-methylpyridine
분자식: C6H7NO
분자량: 109.13

이름 및 동의어

2-Hydroxy-5-methylpyridine1003-68-55-Methyl-2-pyridone5-Methyl-2(1H)-pyridinoneC173P2D70YDTXSID20143120RefChem:537051DTXCID3065611213-713-95-methylpyridin-2-ol91914-06-65-Methylpyridin-2(1H)-one

이름 더 보기

2-히드록시-5-메틸피리딘5-메틸-2-피리돈AKOS BBS-00002970Hydroxy-5-Methylpyrid5-Methyl-2-oxopyridine2-Hydroxy-5-methyL6-HYDROXY-3-PICOLINE

5-methyl-1H-pyridin-2-one2-Hydroxy-5-picoline5-Methyl-2-pyridinol2-Pyridinol, 5-methyl-2(1H)-Pyridinone, 5-methyl-Pirfenidone EP Impurity B5-methyl-pyridin-2-ol5-methyl-2(1H)-pyridone

데이터베이스 식별자

CAS: 1003-68-5、1192-99-0、91914-06-6
PubChem CID: 70482
DTXSID: DTXSID20143120
ChEBI: CHEBI:194862
UNII: C173P2D70Y
EC Number: 213-713-9、618-801-4
Nikkaji: J110.369E

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 167

물리화학적 성질

녹는점: 183 · 183-187 °C (lit.)
끓는 점: 304.2 · 304.2±15.0 °C(Predicted)
밀도: 1.053 · 1.053±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 12.43 · 12.43±0.10(Predicted)
색상: 연한 노란색에서 밝은 노란색까지
BRN: 107074 · 107074
InChI: InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)
InChIKey: SOHMZGMHXUQHGE-UHFFFAOYSA-N
SMILES: C1(=O)NC=C(C)C=C1
NIST: 2 · 2(1H)-pyridinone, 5-methyl-(1003-68-5)

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 8% (4 of 50) of reports.

Danger

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

유해성 정보

Regulatory InformationStatus: Active Update: 27-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18172

Hazard Classes and Categories · 2건

Acute Tox. 4 (80%)

Skin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29333990
risk_code: 22-37/38-41-36/37/39
hazard_code: Xn
safety_code: 26-36-37
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-Hydroxy-5-methylpyridine (cas# 1003-68-5) is a useful compound for organic synthesis. In particular it has been used for the diastereoselective preparation of cyclobutane-fused pyridinyl sulfonyl fluorides. 2-hydroxy-5-methylpyridine and Iodobenzene were the impurities present in Pirfenidone (PFD) drug substance. PFD is a novel antifibrotic agent approved for mild to moderate Idiopathic pulmonary fibrosis (IPF) as orphan drug[1].