2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine hydrochloride

• ChemBase编号: 34732
• 分子式: C9H13Cl2NO
• 平均质量: 222.11162
• 单一同位素质量: 221.0374194
• SMILES: c1(c(c(cnc1CCl)C)OC)C.Cl
• Canonical SMILES: COc1c(C)cnc(c1C)CCl.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-6-5-11-8(4-10)7(2)9(6)12-3;/h5H,4H2,1-3H3;1H
• InChIKey: LCJDHJOUOJSJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine hydrochloride
• IUPAC传统名: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine hydrochloride
• 别名: 2-氯甲基-4-甲氧基-3,5-二甲基吡啶 盐酸盐; 2-(Chloromethyl)-4-methoxy-3,5-dimethyl-pyridine Hydrochloride; 2-(Chloromethyl)-3,5-dimethyl-4-methoxypyridine Hydrochloride; 2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine hydrochloride; 2-Chloromethyl-4-methoxy-3,5-dimethylpyridine hydrochloride

登记号

• CAS号: 84006-10-0; 86604-75-3
• MDL号: MFCD00277472
• PubChem SID: 160998039; 24877560
• PubChem CID: 11694258

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3426785
• LogD (pH = 7.4): 2.236542
• Log P: 2.293459
• 摩尔折射率: 49.7914 cm^3
• 极化性: 19.144737 Å^3
• 极化表面积: 22.12 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: Chloroform; Methanol
• 外观: White Solid
• 熔点: 128-131 °C(lit.); 129-132°C
• 疏水性(logP): 0.0

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 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%; 98%
• Empirical Formula (Hill Notation): C9H12ClNO · HCl

详细说明

Sigma Aldrich - 535508

包装
5, 25 g in glass bottle

Toronto Research Chemicals - C369240

Intermediate in the production of the antiulcer agent Omeprazole

参考文献

• Roma, G., et al.: J. Med. Chem., 50, 2886 (2007)
• Hoffmann, S., et al.: Toxicol. Lett., 180, 9 (2007)