2H,3H,4H-pyrano[3,2-b]pyridine

• ChemBase编号: 50519
• 分子式: C8H9NO
• 平均质量: 135.16316
• 单一同位素质量: 135.06841391
• SMILES: c1ccc2c(n1)CCCO2
• Canonical SMILES: C1COc2c(C1)nccc2
• InChI: InChI=1S/C8H9NO/c1-4-8-7(9-5-1)3-2-6-10-8/h1,4-5H,2-3,6H2
• InChIKey: XNARZJQXBMWIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2H,3H,4H-pyrano[3,2-b]pyridine
• IUPAC传统名: 2H,3H,4H-pyrano[3,2-b]pyridine
• 别名: 3,4-Dihydro-2H-pyrano[3,2-b]pyridine; 3,4-Dihydro-2H-pyrano[3,2-b]pyridine

登记号

• CAS号: 70381-92-9
• MDL号: MFCD13176054
• PubChem SID: 162055282
• PubChem CID: 12486249

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.69919586
• LogD (pH = 7.4): 0.9517509
• Log P: 0.9562753
• 摩尔折射率: 37.8511 cm^3
• 极化性: 14.823376 Å^3
• 极化表面积: 22.12 Å^2
• 可自由旋转的化学键: 0
• 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

• Empirical Formula (Hill Notation): C8H9NO

详细说明

Sigma Aldrich - ADE000001

Other Notes
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