2-amino-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 89327
• 分子式: C11H10ClN3OS
• 平均质量: 267.7346
• 单一同位素质量: 267.02331064
• SMILES: n1c(sc(c1)C(=O)Nc1c(cccc1Cl)C)N
• Canonical SMILES: Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C11H10ClN3OS/c1-6-3-2-4-7(12)9(6)15-10(16)8-5-14-11(13)17-8/h2-5H,1H3,(H2,13,14)(H,15,16)
• InChIKey: VVOXTERFTAJMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• 别名: 2-Amino-5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazole; 2-Amino-5-[(6-chloro-o-tolyl)carbamoyl]-1,3-thiazole; 2-Amino-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide; 2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide

登记号

• CAS号: 302964-24-5
• MDL号: MFCD10000630
• PubChem SID: 162076207
• PubChem CID: 21911644

理论计算性质

• Acid pKa: 11.258179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8273766
• LogD (pH = 7.4): 2.8290732
• Log P: 2.8291528
• 摩尔折射率: 70.6037 cm^3
• 极化性: 25.581882 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Keep Cold

产品相关信息

• 纯度: 95+%; 97%