3-(azepan-1-yl)propan-1-ol

• ChemBase编号: 144120
• 分子式: C9H19NO
• 平均质量: 157.25326
• 单一同位素质量: 157.14666423
• SMILES: C1CCCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCCCCC1
• InChI: InChI=1S/C9H19NO/c11-9-5-8-10-6-3-1-2-4-7-10/h11H,1-9H2
• InChIKey: KXFQCMKAQXWNSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepan-1-yl)propan-1-ol
• IUPAC传统名: 3-(azepan-1-yl)propan-1-ol
• 别名: 3-Azepan-1-ylpropan-1-ol; 3-azepan-1-ylpropan-1-ol

登记号

• CAS号: 29194-89-6
• MDL号: MFCD08059808
• PubChem SID: 162238337
• PubChem CID: 10558885

理论计算性质

• Acid pKa: 15.933374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6118913
• LogD (pH = 7.4): -1.7677945
• Log P: 0.854962
• 摩尔折射率: 47.8888 cm^3
• 极化性: 18.725828 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H19NO

详细说明

Sigma Aldrich - CBR00469

Other Notes
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