1-methyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde

• ChemBase编号: 12998
• 分子式: C11H13NO
• 平均质量: 175.22702
• 单一同位素质量: 175.09971404
• SMILES: c12c(ccc(c1)C=O)N(CCC2)C
• Canonical SMILES: O=Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C11H13NO/c1-12-6-2-3-10-7-9(8-13)4-5-11(10)12/h4-5,7-8H,2-3,6H2,1H3
• InChIKey: XPXZIZIGEKZVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde
• IUPAC传统名: 1-methyl-3,4-dihydro-2H-quinoline-6-carbaldehyde
• 别名: 1-Methyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde; 1-Methyl-1,2,3,4-tetrahydro-quinoline-6-carbaldehyde; 1-Methyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde

登记号

• CAS号: 493-50-5; 493-50-5
• MDL号: MFCD03180300
• PubChem SID: 160976305
• PubChem CID: 2793014

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.273428
• LogD (pH = 7.4): 2.2781882
• Log P: 2.2782493
• 摩尔折射率: 54.9812 cm^3
• 极化性: 19.920387 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.133
• 疏水性(logP): 2.678

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H13NO

详细说明

Sigma Aldrich - CBR00342

Other Notes
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