6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 2875
• 分子式: C8H8N2
• 平均质量: 132.16252
• 单一同位素质量: 132.06874827
• SMILES: Cc1cc2c(cc1)nc[nH]2
• Canonical SMILES: Cc1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
• InChIKey: RWXZXCZBMQPOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1H-1,3-benzodiazole; 5-methyl-1H-1,3-benzodiazole
• IUPAC传统名: @5-methylbenzimidazole; 5-methyl-1H-benzimidazole; 5-methylbenzimidazole
• 别名: 5-甲基苯并咪唑; 5-methyl-1H-benzimidazole; 6-methyl-1H-benzimidazole; ethyl 4-cyanophenylalaninate; 5-methylbenzimidazole; 5-Methyl-1H-benzo[d]imidazole; 5-methyl-1H-benzimidazole; 5-Methylbenzimidazole

登记号

• CAS号: 614-97-1; 614-97-11
• EC号: 210-401-4
• MDL号: MFCD00010740
• Beilstein号: 2628
• PubChem SID: 46504795; 24858414; 160966322
• PubChem CID: 11979

理论计算性质

JChem

• Acid pKa: 12.4580555
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.2840925
• LogD (pH = 7.4): 1.7577643
• Log P: 1.7729254
• 摩尔折射率: 40.0097 cm^3
• 极化性: 16.46642 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

ALOGPS 2.1

• Log P: 1.82
• LOG S: -1.29
• 溶解度: 6.80e+00 g/l

分子性质

理化性质

• 熔点: 112-117°C; 114-117 °C(lit.)
• 沸点: 169-172 °C/1 mmHg(lit.); 169-172°C/1mm
• 分配系数: 1.623

安全信息

• RTECS编号: DD9275000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H8N2

详细说明

DrugBank - DB03177

• Drug Groups: experimental
• Affected Organisms: Mycobacterium
• References: Klimesova V, Koci J, Waisser K, Kaustova J: New benzimidazole derivatives as antimycobacterial agents. Farmaco. 2002 Apr;57(4):259-65. [Pubmed]

Sigma Aldrich - 305235

包装
5 g in glass bottle

参考文献

• Klimesova V, Koci J, Waisser K, Kaustova J: New benzimidazole derivatives as antimycobacterial agents. Farmaco. 2002 Apr;57(4):259-65. Pubmed