基本情報
- 標準SMILES
O=c1cc[nH]c2ccccc12- InChIKey
PMZDQRJGMBOQBF-UHFFFAOYSA-N- 分子式
- C9H7NO
- 平均分子量
- 145.16 g/mol
- 単同位体質量
- 145.05276384
概要
4-quinolone is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol.
名称と識別子
- 優先名称
- 4-Hydroxyquinoline
- IUPAC
- 1H-quinolin-4-one
- 現地名
- 4-キノリノール
- 英語名
- 4-Quinolinol
- 分子式
- C9H7NO
- 分子量
- 145.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
529-37-3、611-36-9- PubChem CID
- 69141
- DTXSID
DTXSID50209980- ChEMBL
CHEMBL1232567- ChEBI
CHEBI:155900- UNII
- M1O131WXFO
- EC Number
- 210-268-2
- Nikkaji
- J387.250E、J7.017C
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 29.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 198
実験および物理化学的性質
物理化学的性質
- 融点
- 200 · 200-202 °C(lit.)
- 沸点
- 264.27 °C · 264.27°C (rough estimate)
- 比重(密度)
- 1.1555 · 1.1555 (rough estimate)
- 屈折率
- 1.45 · 1.4500 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- メタノールに可溶。
- 外見
- 結晶性粉末または針
- 酸解離定数(Pka)
- 2.23 · 2.23, 11.28(at 20℃)
- 色
- ライトベージュ~イエロー
- 水溶解度
- 4.8 g/L · 4.8g/L(15℃)
- BRN
- 1524969 · 1524969
- InChI
- 1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
- InChIKey
- PMZDQRJGMBOQBF-UHFFFAOYSA-N
- SMILES
- Oc1ccnc2ccccc12
- LogP
- 2.45 · 2.450 (est)
- CAS データベース
- 611 · 611-36-9(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-Quinolinol(611-36-9)
化学的性質
化学的特性LIGHT BEIGE TO YELLOWISH CRYST. POWDER OR NEEDLES
安全と法規制
GHS分類
GHS Classification
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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- rtecs
- VC4070000
- hs_code
- 29334900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
用途有機合成原料。
説明4-Hydroxyquinoline is a quinoline alkaloid that has been found in Z. lotus honeys. It is a core component of alkyl-4-hydroxyquinoline quorum sensing molecules such as 2-heptyl-3-hydroxy-4(1H)-quinolone and 2-nonyl-3-hydroxy-4-quinolone. 4-Hydroxyquinoline has been used as a precursor in the synthesis of compounds with antibacterial activity. It has also been used as a fluorescent detection reagent for iron(III) in bovine liver samples.
使用4-Hydroxyquinolineis is a raw material in medical research, a hydroxylated quinoline derivative with antimicrobial activity. 4-Hydroxyquinoline showed growth-inhibitory effects against intestinal bacteria. 4-Hydroxyquinoline act as sacrifi cial scavengers of the photogenerated oxygen species and has been shown to prevent the photodegradation of riboflavin.
一般的な説明4-Quinolinol (4-quinolone) is a quinolone compound which forms the core moiety of antibacterials such as norfloxacin, nalidixic acid, ciprofloxacin and cinoxacin.
上流・下流製品情報
下流製品
サプライヤー38 社
補足説明
定義ChEBI: A monohydroxyquinoline carrying a hydroxy group at position 4.
関連反応
関連ノート
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