2-(azepan-1-yl)acetic acid

• ChemBase编号: 30583
• 分子式: C8H15NO2
• 平均质量: 157.2102
• 单一同位素质量: 157.11027873
• SMILES: N1(CC(=O)O)CCCCCC1
• Canonical SMILES: OC(=O)CN1CCCCCC1
• InChI: InChI=1S/C8H15NO2/c10-8(11)7-9-5-3-1-2-4-6-9/h1-7H2,(H,10,11)
• InChIKey: VVKHVWUCJZPGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)acetic acid
• IUPAC传统名: azepan-1-ylacetic acid
• 别名: Azepan-1-ylacetic acid; Azepan-1-ylacetic acid; Azepan-1-yl-acetic acid; 2-(azepan-1-yl)acetic acid

登记号

• CAS号: 52703-80-7
• MDL号: MFCD00462826
• PubChem SID: 160993890
• PubChem CID: 3157319

理论计算性质

• Acid pKa: 1.9668888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7675767
• LogD (pH = 7.4): -1.7677177
• Log P: -1.7675112
• 摩尔折射率: 42.8157 cm^3
• 极化性: 16.785397 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.088

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C8H15NO2

详细说明

Sigma Aldrich - CBR00324

Other Notes
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