HCID10661

8-Chlorotheophylline

8-chloro-1,3-dimethyl-7H-purine-2,6-dione

C7H7ClN4O2214.61 g/molCAS 85-18-7

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IDENTITY

结构与身份

标准SMILES: Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
InChIKey: RYIGNEOBDRVTHA-UHFFFAOYSA-N
分子式: C7H7ClN4O2
平均分子量: 214.61 g/mol
单同位素质量: 214.0257532

COMPUTED

结构计算性质

已同步

XLogP: 0.9
极性表面积: 69.3 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 0
重原子: 14
形式电荷: 0
复杂度: 297

GHS

GHS分类

来源：PubChem

GHS Classification

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.

HAZARDS

危害信息

来源：PubChem

Regulatory Information

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

Hazard Classes and Categories

Acute Tox. 4 (100%)

REGULATORY

法规信息

来源：PubChem

Regulatory Information

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

PHARMACOLOGY

药理信息

来源：PubChem

Mechanism of Action

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.

ALIASES

名称与别名

共 76 条

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:59771S8CTRefChem: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

REACTIONS

参与反应

37 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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