methyl 3-amino-5-bromo-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 51050
• 分子式: C12H11BrN2O2S
• 平均质量: 327.19694
• 单一同位素质量: 325.9724606
• SMILES: c1(sc2c(c1N)cc(c(n2)C1CC1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)cc(c(n2)C1CC1)Br
• InChI: InChI=1S/C12H11BrN2O2S/c1-17-12(16)10-8(14)6-4-7(13)9(5-2-3-5)15-11(6)18-10/h4-5H,2-3,14H2,1H3
• InChIKey: QUZNZDKGPANPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-5-bromo-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-amino-5-bromo-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-amino-5-bromo-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate; 3-Amino-5-bromo-6-cyclopropyl-2-(methoxycarbonyl)thieno[2,3-b]pyridine; Methyl 3-amino-5-bromo-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate 95+%; Methyl 3-amino-5-bromo-6-cyclopropylthieno-[2,3-b]pyridine-2-carboxylate

登记号

• MDL号: MFCD14584778
• PubChem SID: 162055813
• PubChem CID: 49757499

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6359692
• LogD (pH = 7.4): 3.6359696
• Log P: 3.6359696
• 摩尔折射率: 73.3171 cm^3
• 极化性: 28.136858 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive
• TSCA收录: false

产品相关信息

• 纯度: >95%