2-(pyridin-3-yl)acetic acid hydrochloride

• ChemBase编号: 14969
• 分子式: C7H8ClNO2
• 平均质量: 173.59692
• 单一同位素质量: 173.02435618
• SMILES: c1ccc(cn1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1cccnc1.Cl
• InChI: InChI=1S/C7H7NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h1-3,5H,4H2,(H,9,10);1H
• InChIKey: XVCCOEWNFXXUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)acetic acid hydrochloride
• IUPAC传统名: 3-pyridylacetic acid hydrochloride
• 别名: 吡啶-3-乙酸 盐酸盐; 3-吡啶乙酸 盐酸盐; 吡啶-3-乙酸盐酸盐; 3-Pyridylacetic acid hydrochloride; Pyridin-3-ylacetic acid hydrochloride 97%; 3-Pyridineacetic acid hydrochloride; 3-Pyridylacetic acid hydrochloride; 2-(3-Pyridyl)acetic Acid Hydrochloride; 2-(Pyridin-3-yl)acetic Acid Hydrochloride; 3-Carboxymethylpyridine Hydrochloride; Coletin Hydrochloride; Lessterol Hydrochloride; Lioxone Hydrochloride; Minedil Hydrochloride; Piristerol Hydrochloride; 2-(pyridin-3-yl)acetic acid hydrochloride; 3-Pyridylacetic acid hydrochloride; 3-Pyridineacetic acid hydrochloride

登记号

• CAS号: 6419-36-9; 33184-16-6
• EC号: 229-148-6
• MDL号: MFCD00012819
• Beilstein号: 3696630
• 默克索引号: 147971
• PubChem SID: 160978276; 24898780; 24888071
• PubChem CID: 2723724

理论计算性质

• Acid pKa: 3.6136642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1818379
• LogD (pH = 7.4): -2.749379
• Log P: -0.59330404
• 摩尔折射率: 35.2087 cm^3
• 极化性: 13.643388 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 158-162°C; 159-161°C; 160-163 °C; 161 - 163°C; 161-163 °C(lit.); 161-163°C
• 疏水性(logP): -0.083

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; 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; 26-37
• TSCA收录: false; 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (AT); 95%; 97%; 98%; 98+%
• 级别: purum
• Empirical Formula (Hill Notation): C7H7NO2 · HCl

详细说明

Sigma Aldrich - P65800

包装
1, 5 g in glass bottle
25 g in poly bottle

Toronto Research Chemicals - P991765

3-Pyridylacetic Acid is a metabolite of Nicotine (N412420). 3-Pyridylacetic Acid is an antilipemic.

参考文献

• Baer, T.A., et al.: J. Med. Chem., 16, 85 (1973)
• Kyerematen, G. A., et al.: Drug Metab. Dispos., 16, 125 (1973)