1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine dihydrochloride

• ChemBase编号: 144316
• 分子式: C9H17Cl2N3
• 平均质量: 238.15738
• 单一同位素质量: 237.07995292
• SMILES: C1CCc2c([nH]nc2CN)CC1.Cl.Cl
• Canonical SMILES: NCc1n[nH]c2c1CCCCC2.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c10-6-9-7-4-2-1-3-5-8(7)11-12-9;;/h1-6,10H2,(H,11,12);2*1H
• InChIKey: KLHYYIDOHMBNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine dihydrochloride
• IUPAC传统名: 1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine dihydrochloride
• 别名: (1,4,5,6,7,8-Hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amine dihydrochloride

登记号

• MDL号: MFCD13186031
• PubChem SID: 162238531
• PubChem CID: 53398919

理论计算性质

• Acid pKa: 15.424528
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5004252
• LogD (pH = 7.4): 0.13131547
• Log P: 1.1455866
• 摩尔折射率: 49.8113 cm^3
• 极化性: 18.820776 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H17Cl2N3

详细说明

Sigma Aldrich - CBR00963

Analysis Note
may contain trace amounts NaCl
Other Notes
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