(6-bromopyridin-2-yl)methanol

• ChemBase编号: 87898
• 分子式: C6H6BrNO
• 平均质量: 188.02194
• 单一同位素质量: 186.96327582
• SMILES: n1c(cccc1CO)Br
• Canonical SMILES: OCc1cccc(n1)Br
• InChI: InChI=1S/C6H6BrNO/c7-6-3-1-2-5(4-9)8-6/h1-3,9H,4H2
• InChIKey: XDDGKNRSCDEWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-bromopyridin-2-yl)methanol
• IUPAC传统名: (6-bromopyridin-2-yl)methanol
• 别名: (6-溴-吡啶-2-基)甲醇; (2-Bromopyridin-6-yl)methanol; (6-Bromo-2-pyridinyl)methanol; 2-Bromo-6-hydroxymethylpyridine; 2-Bromopyridine-6-methanol; 6-Bromo-2-(hydroxymethyl)pyridine; 6-Bromo-2-pyridinemethanol; (6-Bromopyridin-2-yl)methanol; (6-Bromopyridin-2-yl)methanol; 2-Bromo-6-(hydroxymethyl)pyridine; (6-Bromo-pyridin-2-yl)methanol

登记号

• CAS号: 33674-96-3
• MDL号: MFCD04039884
• PubChem SID: 162074938; 24879378
• PubChem CID: 3517811

理论计算性质

• Acid pKa: 14.17672
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0439556
• LogD (pH = 7.4): 1.0439699
• Log P: 1.0439701
• 摩尔折射率: 38.6598 cm^3
• 极化性: 14.844523 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 34-39 °C(lit.); 34-39°C; 36-37°C
• 沸点: 246 °C(lit.); 246°C
• 闪点: >110 °C; >110°C; >230 °F

安全信息

• 保存注意事项: Irritant
• 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: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 96%; 98%
• Empirical Formula (Hill Notation): C6H6BrNO

详细说明

Sigma Aldrich - 554146

包装
1, 5 g in glass bottle

Toronto Research Chemicals - B686810

Used in the preparation of 2,6-diaminopyridine compounds for treating diseases associated with amyloid or amyloid-like proteins, especially ocular diseases.

参考文献

• Huc, I., et al.: Chem. Commun., 578 (2002)
• Heckmann, D., et al.: Angewandte Chemie, 46, 3571 (2002)