5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase编号: 32559
• 分子式: C9H10N2O2
• 平均质量: 178.1879
• 单一同位素质量: 178.07422757
• SMILES: c1cnc2c(c1OC)CCC(=O)N2
• Canonical SMILES: COc1ccnc2c1CCC(=O)N2
• InChI: InChI=1S/C9H10N2O2/c1-13-7-4-5-10-9-6(7)2-3-8(12)11-9/h4-5H,2-3H2,1H3,(H,10,11,12)
• InChIKey: NCIFEDWUPPJNEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC传统名: 5-methoxy-3,4-dihydro-1H-1,8-naphthyridin-2-one
• 别名: 5-Methoxy-3,4-dihydro-1,8-naphthyridin-2(1H)-one; 5-Methoxy-3,4-dihydro-1,8-naphthyridin-2(1H)-one

登记号

• CAS号: 1045855-18-2
• MDL号: MFCD11052857
• PubChem SID: 160995866
• PubChem CID: 45361772

理论计算性质

• Acid pKa: 11.876599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51513374
• LogD (pH = 7.4): 0.7320235
• Log P: 0.7357327
• 摩尔折射率: 48.8057 cm^3
• 极化性: 17.964699 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 1
• 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): C9H10N2O2

详细说明

Sigma Aldrich - ADE000841

Other Notes
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