结构:Cc1cc2nc[nH]c2cc1C
HCID675

5,6-Dimethylbenzimidazole

5,6-dimethyl-1H-benzimidazole

C9H10N2146.19 g/molCAS 582-60-5

IDENTITY

结构与身份

标准 SMILES
Cc1cc2nc[nH]c2cc1C
InChIKey
LJUQGASMPRMWIW-UHFFFAOYSA-N
分子式
C9H10N2
平均分子量
146.19 g/mol
单同位素质量
146.08439833

COMPUTED

结构计算性质

已同步
XLogP
2.4
极性表面积
28.7 Ų
氢键供体
1
氢键受体
1
可旋转键
0
重原子
11
形式电荷
0
复杂度
146

PROPERTIES

实验与物化性质

来源:PubChem
LogP

2.35

1.854

Melting Point

205.5

205.5 °C

Physical Description

Solid

Collision Cross Section

129.9 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];130.3 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

127.73 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)];129.9 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

130 Ų [M-H]-;130.4 Ų [M+H]+

GHS

GHS 分类

来源:PubChem
GHS Classification

This chemical does not meet GHS hazard criteria for 50% (3 of 6) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 6 reports by companies.;There are 2 notifications provided by 3 of 6 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
Regulatory Information

Status: Active Update: 25-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21166

Hazard Classes and Categories

Acute Tox. 4 (33.3%);Skin Irrit. 2 (50%);Eye Irrit. 2A (50%);STOT SE 3 (16.7%);Aquatic Chronic 3 (33.3%)

REGULATORY

法规信息

来源:PubChem
Regulatory Information

Status: Active Update: 25-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21166

PHARMACOLOGY

药理信息

来源:PubChem
Tissue Locations

Prostate

Cellular Locations

Membrane

Metabolite Pathways

Riboflavin Metabolism

USES

用途与制造

来源:PubChem
General Manufacturing Information

1H-Benzimidazole, 5,6-dimethyl-: INACTIVE

ALIASES

名称与别名

79
5,6-Dimethylbenzimidazole582-60-55,6-Dimethyl-1H-benzimidazoleDimedazolDimedazoleDimesol1H-Benzimidazole, 5,6-dimethyl-DimezoldimethylbenzimidazoleBenzimidazole, 5,6-dimethyl-5,6-dimethyl-1H-1,3-benzodiazole553XI1DS20NSC-68316CHEBI:15890DTXSID70870631RefChem:528118CHEBI:23809DTXCID10818335209-488-15,6-dimethyl-1H-benzo[d]imidazole

REACTIONS

参与反应

28
HRID166053

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

作为反应物
HRID 166053 方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID204266

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

作为反应物
HRID 204266 方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID281514

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

作为反应物
HRID 281514 方程式

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

查看条件与参与物