5-(벤질옥시)-2-(히드록시메틸)피리딘-4-올

5-(Benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one

HCID 2801564CAS 59281-14-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=c1cc(CO)[nH]cc1OCc1ccccc1
InChIKey: IWJLZADTSIIYBX-UHFFFAOYSA-N
분자식: C13H13NO3
평균 분자량: 231.25 g/mol
단동위원소 질량: 231.08954328

개요

5-(benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one is an aromatic ether.

이름 및 식별자

우선 이름: 5-(Benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one
IUPAC: 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one
현지명: 5-(벤질옥시)-2-(히드록시메틸)피리딘-4-올
영어명: 5-(benzyloxy)-2-(hydroxyMethyl)pyridin-4-ol
분자식: C13H13NO3
분자량: 231.25

이름 및 동의어

59281-14-05-(benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-oneRefChem:530773830-279-1165948-37-85-(benzyloxy)-2-(hydroxymethyl)pyridin-4(1H)-one5-(Benzyloxy)-2-(hydroxymethyl)pyridin-4-ol5-(benzyloxy)-2-(hydroxymethyl)-4-pyridinol2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-oneMFCD00100501MFCD12922670Oprea1_250791

이름 더 보기

5-(벤질옥시)-2-(히드록시메틸)피리딘-4-올2-(hydroxymethyl)-5-[(phenylmethyl)oxy]-4-oxo-1,4-dihydropyridine5-benzyloxy-4-hydroxy-2-hydroxymethylpyridine

SCHEMBL711202-(hydroxymethyl)-5-(phenylmethoxy)-4(1H)-PyridinoneMLS0008498094(1H)-Pyridinone, 2-(hydroxymethyl)-5-(phenylmethoxy)-CHEBI:183675CS-01633915-benzyloxy-2-hydroxymethylpyridin-4(1h)-one2-Pyridinemethanol, 4-hydroxy-5-(phenylmethoxy)-

데이터베이스 식별자

CAS: 59281-14-0
PubChem CID: 2801564
DTXSID: DTXSID701380377
ChEMBL: CHEMBL1547951
ChEBI: CHEBI:183675
EC Number: 830-279-1

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 58.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 341

실험 및 물리화학적 성질

Solubility34.4 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

끓는 점: 463.4 · 463.4±45.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 9.92 · 9.92±0.69(Predicted)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.