8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione 分子结构式
HCID1548797

8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione

8-bromo-3-methyl-7H-purine-2,6-dione

C6H5BrN4O2245.03 g/molCAS 93703-24-3

IDENTITY

结构与身份

标准SMILES
Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21
InChIKey
QTEQVEJOXGBDGI-UHFFFAOYSA-N
分子式
C6H5BrN4O2
平均分子量
245.03 g/mol
单同位素质量
243.95959

COMPUTED

结构计算性质

已同步
XLogP
0.3
极性表面积
78.1 Ų
氢键供体
2
氢键受体
3
可旋转键
0
重原子
13
形式电荷
0
复杂度
271

GHS

GHS分类

来源:PubChem
GHS Classification

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (33.3%): 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)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.;There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).;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
Hazard Classes and Categories

Acute Tox. 4 (33.3%);Skin Irrit. 2 (33.3%);Eye Irrit. 2 (33.3%);STOT SE 3 (33.3%)

ALIASES

名称与别名

共 55 条
8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dioneRefChem:547747819-117-093703-24-38-Bromo-3-methyl-1H-purine-2,6(3H,7H)-dione8-BROMO-3-METHYL-XANTHINE8-bromo-3-methylxanthine8-bromo-3-methyl-7H-purine-2,6-dione8-bromo-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione3-methyl-8-bromoxanthineMFCD004625288-Bromo-3-methyl-3,7-dihydropurine-2,6-dioneC6H5BrN4O28-BROMO-3,9-DIHYDRO-3-METHYL-1H-PURINE-2,6-DIONE8-BROMO-3-METHYL-3,7-DIHYDRO-PURINE-2,6-DIONE8-bromo-3-methyl-1H-purine-2,6(3H,9H)-dioneF0373-00011H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-3-Methyl-8-bromoxanthine; 8-Bromo-3-methyl-3,7-dihydropurine-2,6-dione; 8-Bromo-3-methylxanthine; Linagliptin 8-Bromo Impurity8-bromo3-Methyl-xanthine

REACTIONS

参与反应

47
HRID 300270 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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HRID 458632 反应方程式

uspto-grants-2007_03 · 10.6084/m9.figshare.5104873.v1 · US07192952B2

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HRID 458636 反应方程式

uspto-grants-2007_03 · 10.6084/m9.figshare.5104873.v1 · US07192952B2

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HRID 458638 反应方程式

uspto-grants-2007_03 · 10.6084/m9.figshare.5104873.v1 · US07192952B2

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HRID 458640 反应方程式

uspto-grants-2007_03 · 10.6084/m9.figshare.5104873.v1 · US07192952B2

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HRID 641353 反应方程式

uspto-grants-2010_04 · 10.6084/m9.figshare.5104873.v1 · US07696212B2

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HRID 687357 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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HRID 882881 反应方程式

uspto-grants-2012_08 · 10.6084/m9.figshare.5104873.v1 · US08236810B2

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