3-bromo-5-methylpyridine

• ChemBase编号: 22224
• 分子式: C6H6BrN
• 平均质量: 172.02254
• 单一同位素质量: 170.9683612
• SMILES: c1c(cc(cn1)C)Br
• Canonical SMILES: Cc1cncc(c1)Br
• InChI: InChI=1S/C6H6BrN/c1-5-2-6(7)4-8-3-5/h2-4H,1H3
• InChIKey: ADCLTLQMVAEBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-5-methylpyridine
• IUPAC传统名: 3-bromo-5-methylpyridine
• 别名: 3-溴-5-甲基吡啶; 5-Bromo-3-picoline; 3-Bromo-5-methylpyridine; 5-Bromo-3-methylpyridine; 5-Bromo-3-picoline; 3-Bromo-5-methylpyridine; 3-Bromo-5-methylpyridine

登记号

• CAS号: 3430-16-8
• EC号: 000-000-0
• MDL号: MFCD01646141
• PubChem SID: 160985531
• PubChem CID: 817713

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0272825
• LogD (pH = 7.4): 2.0376136
• Log P: 2.0377474
• 摩尔折射率: 36.5651 cm^3
• 极化性: 14.019956 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 194 °F; 90 °C; 90.6°C
• 密度: 1.4869 g/mL at 25 °C; 1.49
• 折射率: n20/D 1.5618
• 疏水性(logP): 2.091

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; 22-41
• 安全公开号: 26-36/37; 26-39
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H311-H332-H315-H319-H335; H302-H318
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrN

详细说明

Sigma Aldrich - 681245

包装
250 mg in glass bottle

Toronto Research Chemicals - B685580

5-Bromo-3-picoline is an intermediate of pyridinyl pyrrole compounds as proton pump inhibitors with improved gastric acid secretion suppressive activity.

参考文献

• Tomasi, J., et al.: Chem. Rev., 105, 2999 (2005)
• Godula, K., et al.: Science, 312, 67 (2005)
• Davies, H., et al.: Nature, 451, 417 (2005)