{1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methanamine

• ChemBase编号: 143986
• 分子式: C9H15N3
• 平均质量: 165.2355
• 单一同位素质量: 165.1265975
• SMILES: Cc1nccn1CC1(CC1)CN
• Canonical SMILES: NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C9H15N3/c1-8-11-4-5-12(8)7-9(6-10)2-3-9/h4-5H,2-3,6-7,10H2,1H3
• InChIKey: CQUJOKCZKKWSAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methanamine
• IUPAC传统名: {1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methanamine
• 别名: ((1-[(2-Methyl-1H-imidazol-1-yl)methyl]cyclopropyl)methyl)amine; ({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amine

登记号

• CAS号: 959239-97-5
• MDL号: MFCD09864494
• PubChem SID: 162238203
• PubChem CID: 28064579

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.0587068
• LogD (pH = 7.4): -2.7411842
• Log P: -0.027558241
• 摩尔折射率: 48.1225 cm^3
• 极化性: 18.829391 Å^3
• 极化表面积: 43.84 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): C9H15N3

详细说明

Sigma Aldrich - CBR00299

Other Notes
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