8-ブロモテオフィリン

Bromotheophylline

HCID 11808

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

BromotheophyllineTheophylline, 8-bromo-1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-UNII-FZG87K1MQ6FZG87K1MQ6EINECS 233-846-6NSC 164940NSC-1649408-BROMOTHEOPHYLLINE (USP-RS)8-BROMOTHEOPHYLLINE [USP-RS]RefChem:579298-Bromotheophylline
名称をさらに表示
8-ブロモ-3,7-ジヒドロ-1,3-ジメチル-1H-プリン-2,6-ジオン8-ブロモテオフィリン1,3-ジメチル-8-ブロモキサンチン8-ブロモ-1,3-ジメチル-3,9-ジヒドロ-1H-プリン-2,6-ジオン8-ブロモ-1,3-ジメチル-3,7-ジヒドロ-1H-プリン-2,6-ジオン8-ブロモ-1,3-ジメチル-7H-プリン-2,6(1H,3H)-ジオン8-ブロモ-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Nsc164940AKOS NCG-0005LABOTEST-BB LT001345458-BROMOTHEOPHYLLINE 97%8-Bromotheophylline >8-Bromotheophylline ,97%
10381-75-68-Bromo-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione8-bromo-1,3-dimethyl-7H-purine-2,6-dioneC7H7BrN4O28-bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione8-bromo-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione8-Bromotheophyline

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

実験および物理化学的性質

SolubilitySoluble
Boiling PointDecomposes at 300 ºC
Melting Point295-316 ºC
Dissociation Constants5.45

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)

化学的性質

化学的特性White Crystalline Powder

安全と法規制

GHS分類

GHS Classification · 5 件

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

Hazard Classes and CategoriesAcute Tox. 4 (100%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);STOT SE 3 (100%)

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)

化学と産業

薬理情報

Protein BindingThis pharmacokinetic property has not been determined.
Pharmacodynamics · 1 件

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 · 1 件

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.

Biological Half-LifeThe apparent elimination half-life is registered to be 21.35 hours.
Metabolism/MetabolitesThis pharmacokinetic property has not been determined.
Absorption, Distribution and Excretion · 4 件

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

General Manufacturing Information1H-Purine-2,6-dione, 8-bromo-3,9-dihydro-1,3-dimethyl-: INACTIVE

応用分野

使用The active component in the diuretic Diurex.

調製方法 · 1 件

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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関連反応

6 件

化合物ノート

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