2,2,4-トリメチル-1,2-ジヒドロ-6-キノリノール

2,2,4-Trimethyl-1,2-dihydro-6-quinolinol

HCID 599799CAS 72107-05-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1=CC(C)(C)Nc2ccc(O)cc21
InChIKey: QSINDHMECZQCAW-UHFFFAOYSA-N
分子式: C12H15NO
平均分子量: 189.25 g/mol
単同位体質量: 189.1153641

名称と識別子

優先名称: 2,2,4-Trimethyl-1,2-dihydro-6-quinolinol
IUPAC: 2,2,4-trimethyl-1H-quinolin-6-ol
現地名: 2,2,4-トリメチル-1,2-ジヒドロ-6-キノリノール
英語名: 2,2,4-TRIMETHYL-1,2-DIHYDRO-QUINOLIN-6-OL
分子式: C12H15NO
分子量: 189.25

名称と別名

2,2,4-Trimethyl-1,2-dihydro-6-quinolinolRefChem:440710664-105-972107-05-22,2,4-trimethyl-1,2-dihydroquinolin-6-ol2,2,4-trimethyl-1H-quinolin-6-olEthoxyquin-desethylMFCD001930336-Quinolinol, 1,2-dihydro-2,2,4-trimethyl-SCHEMBL43758486-hydroxy-1,2-dihydro-2,2,4-trimethylquinolineSTK788955

名称をさらに表示

2,2,4-トリメチル-1,2-ジヒドロ-6-キノリノール1,2-Dihydro-2,2,4-trimethyl-6-quinolinol2,2,4-trimethyl-1H-quinolin-6-ol - [T87309]2,2,4-trimethyl-1,2-dihydro-6-quinolinol(SALTDATA: FREE)

AKOS000270109SB68525SY2815472,2,4-Trimethyl-1,2-dihydro-6-quinolinol #E736482,2,4-Trimethyl-1,2-dihydro-quinolin-6-olSR-01000493224-1ETHOXYQUIN_met011

データベース識別子

CAS: 72107-05-2
PubChem CID: 599799
DTXSID: DTXSID70344827
ChEMBL: CHEMBL575020
EC Number: 664-105-9
Nikkaji: J444.040D

物性

構造計算による物性

XLogP: 2.4
極性表面積: 32.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 257

実験および物理化学的性質

Collision Cross Section135.06 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 178 · 178-179 °C
沸点: 337 · 337.0±42.0 °C(Predicted)
比重(密度): 1.048 · 1.048±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 11.05 · 11.05±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.