基本情報
- CAS
10381-75-6- 標準SMILES
Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O- InChIKey
SKTFQHRVFFOHTQ-UHFFFAOYSA-N- 分子式
- C7H7BrN4O2
- 平均分子量
- 259.06 g/mol
- 単同位体質量
- 257.97524
名称と識別子
- 優先名称
- Bromotheophylline
- IUPAC
- 8-bromo-1,3-dimethyl-7H-purine-2,6-dione
- 現地名
- 8-ブロモテオフィリン
- 英語名
- 8-Bromotheophylline
- 分子式
- C7H7BrN4O2
- 分子量
- 259.06
名称と別名
名称をさらに表示
データベース識別子
- CAS
10381-75-6- PubChem CID
- 11808
- DTXSID
DTXSID7044768- UNII
- FZG87K1MQ6
- EC Number
- 233-846-6
- Nikkaji
- J236.804H
物性
構造計算による物性
- XLogP
- 1
- 極性表面積
- 69.3 Ų
- 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
実験および物理化学的性質
物理化学的性質
- 融点
- 295 · 295-297°C
- 沸点
- 469.5 · 469.5±55.0 °C(Predicted)
- 比重(密度)
- 1.862 · 1.862±0.06 g/cm3(Predicted)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- DMSO(微量)、メタノール(微量、加温)
- 酸解離定数(Pka)
- 5.45 · pKa 5.45±0.1(H2O t=24) (Uncertain)
- 外見
- 個体
- 色
- ホワイトからオフホワイト
- BRN
- 203069 · 203069
- CAS データベース
- 10381 · 10381-75-6
- EPAの化学物質情報
- 1 H-Purine-2,6-dione, · 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl- (10381-75-6)
化学的性質
化学的特性White Crystalline Powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
安全データ
- tsca
- TSCA listed
- ridadr
- 2811
- hs_code
- 29395900
- risk_code
- 20/21/22
- safety_code
- 24/25-36/37
- hazard_class
- 6.1(b)
- packing_group
- III
化学と産業
薬理情報
Pharmacodynamics
Bromotheophylline diuretic action will produce an immediate increase in urination frequency. This effect aids in the relief of bloating and menstrual pain. This diuretic function is performed by the an increase in glomerular filtration and a potential effect in the tubular reabsorption as it is established that the administration of these agents produce a rise in the urinary concentration of sodium a chloride and thus, an increase in their rates of excretion.
Mechanism of Action
Bromotheophylline is part of the group of the xanthines. As part of this group, it is thought that bromotheophylline increases the permeability of the renal tubule, increases glomerular filtration rate and inhibits the sodium reabsorption in the proximal tubule. It is thought but not confirmed that pamabrom as a mixture seems to have an additional mechanism of action in which the presence of 2-amino-2-methyl-1-propanol produces the suppression of the antidiuretic hormone in the posterior pituitary gland.
Absorption, Distribution and Excretion
When administered after one single oral dosage, bromotheophylline is rapidly absorbed and it reaches a maximal plasma concentration of 2.5 mg/L in 0.78 hours. The mean residence time is registered to be of 12 hours with an AUC in the first 8 hours of 27 mg.h/L.
This pharmacokinetic property has not been determined.
This pharmacokinetic property has not been determined.
This pharmacokinetic property has not been determined.
用途と製造
応用分野
使用The active component in the diuretic Diurex.
調製方法
純化方法It is purified by dissolving in the minimum volume of dilute NaOH (charcoal), filtering and acidifying to pH ca 3.5-4. The solid that separates is collected, dried in vacuo at 100o and stored in a dark container. It has also been recrystallised from EtOH or AcOH. [Blitz & Beck J Prakt Chem [2] 118 158 1928, Fischer & Ach Chem Ber 28 3142 1895, Beilstein 26 H 476, 26 II 227, 26 III/IV 2447.]
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