5-methyl-1,3-thiazol-2-amine

• ChemBase编号: 67649
• 分子式: C4H6N2S
• 平均质量: 114.16884
• 单一同位素质量: 114.0251692
• SMILES: s1c(ncc1C)N
• Canonical SMILES: Cc1cnc(s1)N
• InChI: InChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)
• InChIKey: GUABFMPMKJGSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-methyl-1,3-thiazol-2-amine
• 别名: 2-氨基-5-甲基噻唑; 2-Amino-5-methylthiazole; 2-Amino-5-methylthiazole; 5-methylthiazol-2-amine; 5-methyl-1,3-thiazol-2-amine; 5-Methyl-1,3-thiazol-2-amine; 5-Methyl-1,3-thiazol-2-ylamine; 5-Methyl-2-aminothiazole; 5-Methyl-2-thiazolamine; NSC 523150; (5-Methylthiazol-2-yl)amine

登记号

• CAS号: 55502-89-1; 7305-71-7
• EC号: 423-800-5
• MDL号: MFCD00078317
• Beilstein号: 109603
• PubChem SID: 24863751; 24846209; 162033384
• PubChem CID: 351770

理论计算性质

• Acid pKa: 17.811697
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81863046
• LogD (pH = 7.4): 1.1268342
• Log P: 1.1332234
• 摩尔折射率: 30.4964 cm^3
• 极化性: 11.029977 Å^3
• 极化表面积: 38.91 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

• 熔点: 86-90°C; 93-98 °C; 93-98 °C(lit.); 94 - 96°C; 95-98°C
• 分配系数: 0.426
• 疏水性(logP): 0.728

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): III
• 危险公开号: 22-48/22-50/53
• 安全公开号: 22-36-60-61; 60-61
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07; GHS08; GHS09
• GHS警示词: Warning
• GHS危险声明: H301-H373-H400-H410; H302-H400
• GHS警示性声明: P260-P273-P301+P310-P321-P405-P501A; P273
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (HPLC); 95%; 95+%; 97%; 98%; 98+%
• 级别: purum
• Empirical Formula (Hill Notation): C4H6N2S

详细说明

Sigma Aldrich - 380563

包装
5, 25 g in glass bottle

Toronto Research Chemicals - A618235

An aminothiazole derivative used in characterization and DNA-interaction studies via formation of metal complexes that bind competitively to DNA. 2-Amino-5-methylthiazole can be used in solar cells to influence the interaction with the TiO2 photoelectrode

参考文献

• Kusama, H. et al.: Sol. Energy Mat. Sol. Cells, 82, 457 (2004)
• Cox, P.J. et al.: Bioorg. Med. Chem., 17, 6054 (2004)