6-methylpyridazin-3(2H)-one

HCID 83346CAS 13327-27-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc(=O)[nH]n1
InChIKey: QZWIXLPWMGHDDD-UHFFFAOYSA-N
분자식: C5H6N2O
평균 분자량: 110.11 g/mol
단동위원소 질량: 110.04801281

개요

6-Methylpyridazin-3(2H)-one is a member of pyridazines.

이름 및 식별자

우선 이름: 6-methylpyridazin-3(2H)-one
IUPAC: 3-methyl-1H-pyridazin-6-one
영어명: 6-Methylpyridazin-3(2H)-one
분자식: C5H6N2O
분자량: 110.11

이름 및 동의어

13327-27-06-Methylpyridazin-3(2H)-one6-Methyl-3(2H)-pyridazinone3-methyl-1H-pyridazin-6-oneEINECS 236-367-0NSC 17180DTXSID60158036NSC 10841RefChem:544026DTXCID6080527236-367-0811-668-5

이름 더 보기

6Me3OxoPyridazSPECS AC-907/250053706-Methyl-3-pyridazone3-pyridazinol, 6-methyl-6-METHYLPYRIDAZIN-3[2H]-ONE

6-methylpyridazin-3-ol6-Methyl-2H-pyridazin-3-one6-Methyl-3-pyridazinone3(2H)-Pyridazinone, 6-methyl-6-methyl-2,3-dihydropyridazin-3-one3-Hydroxy-6-methylpyridazineMFCD000397206-METHYLPYRIDAZIN-3-ONE

데이터베이스 식별자

CAS: 13327-27-0
PubChem CID: 83346
DTXSID: DTXSID60158036
ChEBI: CHEBI:195175
EC Number: 236-367-0
Nikkaji: J110.393H

물성

구조 계산 물성

XLogP: -0.4
극성 표면적: 41.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 169

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 143 · 143-145°C
밀도: 1.22 · 1.22±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 11.51 · 11.51±0.40(Predicted)
물리적 상태: powder to crystal
색상: Light yellow to Amber to Dark green
BRN: 109928 · 109928
InChI: InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)
InChIKey: QZWIXLPWMGHDDD-UHFFFAOYSA-N
SMILES: C1(=O)NN=C(C)C=C1

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 6 reports by companies from 3 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: WGK 3
HS 번호: 29339900
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 22-24/25-37-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도6-Methylpyridazin-3(2H)-one is a lignin-based dye used on wool. It is also used as a reactant for the synthesis of C-(1-aryl-cyclohexyl)-methylamine derivatives as selective, orally available inhibitors of dipeptidyl peptidase IV, imidazopyridazinone derivatives as PDE7 inhibitors and pyridazinone derivatives with an arylpiperazinylalkyl chain as a potentent, orally active, antinociceptive agent.