Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![6-Bromothieno[2,3-d]pyrimidin-4(1H)-one 分子结构式](/api/mol/12217338/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- O=c1[nH]cnc2sc(Br)cc12
- InChIKey
- WIURMUHBQYODCB-UHFFFAOYSA-N
- 分子式
- C6H3BrN2OS
- 平均分子量
- 231.07 g/mol
- 单同位素质量
- 229.91495
COMPUTED
结构计算性质
- XLogP
- 1.7
- 极性表面积
- 69.7 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 0
- 重原子
- 11
- 形式电荷
- 0
- 复杂度
- 221
GHS
GHS分类
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)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and Categories
Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
ALIASES
名称与别名
56844-40-76-Bromothieno[2,3-d]pyrimidin-4(1H)-one6-Bromothieno(2,3-d)pyrimidin-4(1H)-oneRefChem:3076966-Bromothieno[2,3-d]pyrimidin-4(3h)-one6-bromothieno[2,3-d]pyrimidin-4-ol6-bromo-3h-thieno[2,3-d]pyrimidin-4-one6-Bromo-1H-thieno[2,3-d]pyrimidin-4-oneMFCD121964991823737-50-3Thieno[2,3-d]pyrimidin-4(1H)-one, 6-bromo-6-Bromo-3,4-dihydro-4-oxothieno[2,3-d]pyrimidine6-bromo-3H,4H-thieno[2,3-d]pyrimidin-4-oneSCHEMBL899868SCHEMBL1192721SCHEMBL6239318DTXSID80480927WIURMUHBQYODCB-UHFFFAOYSA-NGCA84440AKOS022177641
REACTIONS
