8-Chlorotheophylline (HCID 10661)

名称と識別子

優先名称: 8-Chlorotheophylline
IUPAC: 8-chloro-1,3-dimethyl-7H-purine-2,6-dione
現地名: 8-クロロテオフィリン
英語名: 8-Chlorotheophylline
分子式: C7H7ClN4O2
分子量: 214.61

名称と別名

8-Chlorotheophylline85-18-71,3-Dimethyl-8-chloroxanthinechlortheophyllinechlorotheophylline8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dioneGE2UA340FMNSC-6113DTXSID5043764CHEBI:59771S8CT

名称をさらに表示

8-クロロテオフィリン1,3-ジメチル-8-クロロキサンチン8-クロロ-3,7-ジヒドロ-1,3-ジメチル-1H-プリン-2,6-ジオン1,3-ジメチル-8-クロロ-9H-プリン-2,6(1H,3H)-ジオン8-クロロ-1,2,3,6-テトラヒドロ-1,3-ジメチル-7H-プリン-2,6-ジオン8‐クロロテオフィリン8-クロロテオフィリン塩化物8-クロロ-1,3-ジメチルキサンチン8-クロロ-1,3-ジメチル-7H-プリン-2,6-ジオン8-クロロ-1,3-ジメチル-2,3,6,7-テトラヒドロ-1H-プリン-2,6-ジオンNSC 6113TheoclateAKOS BBS-000064358-Chlorothephyline8-Chlorotheophyline8-chloro-theophyllin

RefChem:107031sodium-8-chlorotheophyllineDTXCID3023764201-590-48-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-chloro-1,3-dimethyl-7H-purine-2,6-dioneTheophylline, 8-chloro-8-Chloro-theophylline

データベース識別子

CAS: 85-18-7
PubChem CID: 10661
DTXSID: DTXSID5043764
ChEMBL: CHEMBL88611
ChEBI: CHEBI:59771
UNII: GE2UA340FM
EC Number: 201-590-4
Nikkaji: J4.911E

物性

構造計算による物性

XLogP: 0.9
極性表面積: 69.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 297

物理化学的性質

融点: 290 °C · 290 °C (dec.)(lit.)
沸点: 455 · 455.0±55.0 °C(Predicted)
比重(密度): 1.8869 · 1.8869 (rough estimate)
屈折率: 1.556 · 1.5560 (estimate)
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: 水酸化ナトリウムに可溶。
酸解離定数(Pka): 5.28 · pKa 5.28 (Uncertain)
外見: 個体
色: ホワイトからオフホワイト
水溶解度: わずかに溶ける
BRN: 203068 · 203068
InChI: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey: RYIGNEOBDRVTHA-UHFFFAOYSA-N
SMILES: N1C2=C(N(C)C(=O)N(C)C2=O)NC=1Cl
CAS データベース: 85 · 85-18-7(CAS DataBase Reference)
NISTの化学物質情報: 1 H-purine-2,6-dione, · 1H-purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-(85-18-7)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 13-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/10523

Hazard Classes and CategoriesAcute Tox. 4 (100%)

法規制情報

Regulatory InformationStatus: Active Update: 13-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/10523

安全データ

wgk: 3
rtecs: XH5063000
ridadr: 2811
hs_code: 29395900
risk_code: 20/21/22-36/37/38-22
化審法: (9)-379
hazard_code: Xn
safety_code: 36-37/39-26
hazard_class: 6.1(b)
packing_group: III

化学と産業

薬理情報

Mechanism of Action · 1 件

8-chlorotheophylline produces a number of effects including nervousness, restlessness, insomnia, headache, and nausea, which are primarily attributed to its ability to block the adenosine receptor. Because adenosine causes a decrease in neuronal firing, blockade of the adenosine receptor causes the reverse effect resulting in excitation.

応用分野

使用8-Chlorotheophylline is a stimulant drug. It can be used as a binding agent to form stable salts of pharmaceutical drugs.

調製方法

純化方法It crystallises from H2O or EtOH (m 304o, dec). The choline salt crystallises from H2O with m 60-62o (2 H2O) and m 97-99o (anhydrous). [Beilstein 26 H 473, II 276, 26 III/IV 2442.]