[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methanamine dihydrochloride

• ChemBase编号: 144327
• 分子式: C8H15Cl2N3
• 平均质量: 224.1308
• 单一同位素质量: 223.06430286
• SMILES: c1cnn(c1)CC1(CC1)CN.Cl.Cl
• Canonical SMILES: NCC1(CC1)Cn1cccn1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c9-6-8(2-3-8)7-11-5-1-4-10-11;;/h1,4-5H,2-3,6-7,9H2;2*1H
• InChIKey: JBHAISCTHAMDLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methanamine dihydrochloride
• IUPAC传统名: [1-(pyrazol-1-ylmethyl)cyclopropyl]methanamine dihydrochloride
• 别名: 1-[1-(1H-Pyrazol-1-ylmethyl)cyclopropyl]methanamine dihydrochloride

登记号

• MDL号: MFCD09864492
• PubChem SID: 162238542
• PubChem CID: 47000797

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8468492
• LogD (pH = 7.4): -2.296924
• Log P: 0.17203104
• 摩尔折射率: 54.7337 cm^3
• 极化性: 17.05889 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): C8H15Cl2N3

详细说明

Sigma Aldrich - CBR00968

Other Notes
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