Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- Nc1nc(-c2ccc3ccccc3c2)cs1
- InChIKey
- GWDNDNTTXIIXRS-UHFFFAOYSA-N
- 分子式
- C13H10N2S
- 平均分子量
- 226.3 g/mol
- 单同位素质量
- 226.0564695
COMPUTED
结构计算性质
- XLogP
- 3.5
- 极性表面积
- 67.2 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 1
- 重原子
- 16
- 形式电荷
- 0
- 复杂度
- 246
PROPERTIES
实验与物化性质
Solubility
11.8 [ug/mL] (The mean of the results at pH 7.4)
GHS
GHS分类
GHS Classification
Danger
H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (87.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (25%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (12.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (12.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H411 (12.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 5 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
Regulatory Information
Status: Active Update: 08-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26580
Hazard Classes and Categories
Acute Tox. 3 (12.5%)；Acute Tox. 4 (12.5%)；Skin Irrit. 2 (87.5%)；Skin Sens. 1 (25%)；Eye Dam. 1 (12.5%)；Eye Irrit. 2 (75%)；STOT SE 3 (87.5%)；Aquatic Acute 1 (12.5%)；Aquatic Chronic 2 (12.5%)
REGULATORY
法规信息
Regulatory Information
Status: Active Update: 08-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26580
ALIASES
名称与别名
4-(2-naphthyl)-1,3-thiazol-2-amine2-AMINO-4-(2-NAPHTHYL)THIAZOLEEC 606-740-6RefChem:512686606-740-621331-43-14-(NAPHTHALEN-2-YL)THIAZOL-2-AMINE4-Naphthalen-2-yl-thiazol-2-ylamine4-(naphthalen-2-yl)-1,3-thiazol-2-amine4-naphthalen-2-yl-1,3-thiazol-2-amineMFCD000464524-Naphthalen-2-yl-thiazol-2-yl-amineMLS0006883364-(2-Naphthyl)thiazol-2-amineSMR0002837574-(2-naphthyl)-1,3-thiazole-2-ylamine4-(2-naphthalenyl)-2-thiazolaminecid_673702SCHEMBL3134144CHEMBL1372017
REACTIONS
