5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 2319
• 分子式: C9H10N2
• 平均质量: 146.1891
• 单一同位素质量: 146.08439833
• SMILES: Cc1cc2[nH]cnc2cc1C
• Canonical SMILES: Cc1cc2[nH]cnc2cc1C
• InChI: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
• InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-1H-1,3-benzodiazole; 5,6-dimethyl-1,3-benzodiazole
• IUPAC传统名: 5,6-dimethylbenzimidazole; @5,6-dimethylbenzimidazole
• 别名: 5,6-二甲基苯并咪唑; 5,6-Dimethyl-1H-benzimidazole; 5,6-Dimethylbenzimidazole; 5,6-dimethyl-1H-benzo[d]imidazole; 5,6-Dimethylbenzimidazole

登记号

• CAS号: 582-60-5
• EC号: 209-488-1
• MDL号: MFCD00005603
• Beilstein号: 116595
• 默克索引号: 143236
• PubChem SID: 160965771; 24893451; 24864171; 46505064
• PubChem CID: 675

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6027565
• LogD (pH = 7.4): 2.2477627
• Log P: 2.2863467
• 摩尔折射率: 45.0509 cm^3
• 极化性: 18.228844 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 12.725186

ALOGPS 2.1

• Log P: 1.88
• LOG S: -1.85
• 溶解度: 2.08e+00 g/l

分子性质

理化性质

• 熔点: 202-205 °C; 202-205 °C(lit.); 202-206°C
• 疏水性(logP): 2.35 [HANSCH,C ET AL. (1995)]

安全信息

• 保存条件: 0°C
• RTECS编号: DD8280000
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99%; ≥99%; ≥99.0% (NT); 97%; 98%; 99+%
• 级别: purum
• Empirical Formula (Hill Notation): C9H10N2

详细说明

MP Biomedicals - 02150938

Crystalline
Off-white to yellow crystals
Purity: 99+%

DrugBank - DB02591

Drug information: experimental

Sigma Aldrich - D147206

包装
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D147206.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.