基本情報
- CAS
90-46-0- 標準SMILES
OC1c2ccccc2Oc2ccccc21- InChIKey
JFRMYMMIJXLMBB-UHFFFAOYSA-N- 分子式
- C13H10O2
- 平均分子量
- 198.22 g/mol
- 単同位体質量
- 198.06807956
概要
xanthydrol has been reported in Xanthium spinosum and Xanthium strumarium with data available.
名称と識別子
- 優先名称
- Xanthydrol
- IUPAC
- 9H-xanthen-9-ol
- 現地名
- キサントヒドロール (10% メタノール溶液)
- 英語名
- 9-Hydroxyxanthene
- 分子式
- C13H10O2
- 分子量
- 198.22
名称と別名
名称をさらに表示
データベース識別子
- CAS
90-46-0- PubChem CID
- 72861
- DTXSID
DTXSID8059009- ChEMBL
CHEMBL5204890- UNII
- 7131M69IKF
- EC Number
- 201-996-1
- Nikkaji
- J4.318D
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 29.5 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
- 15
- 形式電荷
- 0
- 複雑度
- 207
実験および物理化学的性質
物理化学的性質
- 融点
- 122 · 122-124 °C
- 沸点
- 275.53 °C · 275.53°C (rough estimate)
- 比重(密度)
- 0.83 g/mL · 0.83 g/mL at 20 °C
- 屈折率
- 1.662 · 1.6620 (estimate)
- 闪点
- 11 °C · 11 °C
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 0.1 g/mL、透明 · メタノール: 0.1 g/mL、透明
- 酸解離定数(Pka)
- 13.57 · 13.57±0.20(Predicted)
- 外見
- 結晶性粉末
- 色
- ホワイトからオフホワイト
- BRN
- 10395 · 10395
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。
- InChI
- 1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H
- InChIKey
- JFRMYMMIJXLMBB-UHFFFAOYSA-N
- SMILES
- OC1c2ccccc2Oc3ccccc13
- LogP
- 2.27 · 2.270 (est)
- CAS データベース
- 90 · 90-46-0(CAS DataBase Reference)
- EPAの化学物質情報
- 9 H-Xanthen-9-ol · 9H-Xanthen-9-ol (90-46-0)
化学的性質
化学的特性White needle crystals. Melting point 123℃, easily soluble in cold acetone, soluble in alcohol, chloroform, very slightly soluble in water. Dissolved in concentrated sulfuric acid, it is yellow and has green fluorescence.
安全と法規制
GHS分類
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 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
- F
- 8-10-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- ZD5710000
- ridadr
- UN 1230 3/PG 2
- hs_code
- 29329990
- risk_code
- 11-23/24/25-39/23/24/25-40
- 安衛法
- 有機則 第二種有機溶剤等
- 消防法
- 危-4-1-II
- hazard_code
- F,T,Xi,Xn
- hazard_note
- Irritant
- safety_code
- 7-16-24-45-24/25-36-22-36/37
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
使用9-Hydroxyxanthene is an Intermediate in the preparation of Propantheline Bromide. It is useful in tests for urea also used in the protection of thiols as their S-xanthenyl (Xan) thioethers, by reaction in the presence of TFA.
一般的な説明Xanthydrol is also known as 9H-xanthen-9-ol. Xanthydrol is a natural drug that has been used in traditional Chinese medicine for treating a variety of diseases. It is extracted from Rhizoma Gastrodiae and Angelicae Dahuricae. It has shown to be effective against various metabolic disorders, including insulin resistance, hyperlipidemia, and diabetes. The mechanism of action of Xanthydrol is not known but it is thought to be due to its ability to activate the immune system by transferring reactions and promoting the production of antibodies. It also shows anti-inflammatory effects by inhibiting the production of prostaglandins and leukotrienes. It can also inhibit angiotensin II, which may reduce high blood pressure and congestive heart failure.
調製方法
製造方法synthesis of xanthydrol: The amalgam sodium in dry toluene was warmed to 50°C, the xanthone-ethanol suspension was added, and the temperature was rapidly raised to 60-70°C with vigorous stirring. After the reaction is completed, the mercury is separated. The reaction solution was filtered, the filtrate was poured into the stirred blue distilled water, the 9-hydroxyxanthene was filtered out, washed with water, and dried to obtain the finished product with a yield of 91-95%.
純化方法Crystallise xanthydrol from EtOH and dry it at 40-50o. [Beilstein 17 H 129, 17 I 72, 17 II 146, 17 III/IV 1602, 17/4 V 502.]
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
補足説明
定義9H-Xanthen-9-ol is a derivative of xanthene that is a natural product found in Xanthium spinosum and Xanthium strumarium.
関連反応
化合物ノート
読み込み中…