methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate

• ChemBase编号: 51581
• 分子式: C9H11FN2O2
• 平均质量: 198.1942432
• 单一同位素质量: 198.08045582
• SMILES: c1(cnc(c(c1)CCC(=O)OC)N)F
• Canonical SMILES: COC(=O)CCc1cc(F)cnc1N
• InChI: InChI=1S/C9H11FN2O2/c1-14-8(13)3-2-6-4-7(10)5-12-9(6)11/h4-5H,2-3H2,1H3,(H2,11,12)
• InChIKey: YKQARTJZEXCQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate
• IUPAC传统名: methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate
• 别名: Methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate; Methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate

登记号

• MDL号: MFCD16628218
• PubChem SID: 162056344
• PubChem CID: 49761569

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8829521
• LogD (pH = 7.4): 0.8919025
• Log P: 0.8920179
• 摩尔折射率: 49.8091 cm^3
• 极化性: 18.462463 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C9H11FN2O2

详细说明

Sigma Aldrich - ADE000121

Other Notes
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