{1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methanamine hydrochloride

• ChemBase编号: 260867
• 分子式: C13H16ClN3
• 平均质量: 249.73924
• 单一同位素质量: 249.10327521
• SMILES: n1(nc(c2c1CCC2)CN)c1ccccc1.Cl
• Canonical SMILES: NCc1nn(c2c1CCC2)c1ccccc1.Cl
• InChI: InChI=1S/C13H15N3.ClH/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,14H2;1H
• InChIKey: VJFHTPZYVRHBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methanamine hydrochloride
• IUPAC传统名: {1-phenyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methanamine hydrochloride
• 别名: {1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methanamine hydrochloride

登记号

• MDL号: MFCD12197253
• PubChem SID: 164316777
• PubChem CID: 45791644

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5942417
• LogD (pH = 7.4): 1.044342
• Log P: 2.0380838
• 摩尔折射率: 65.2836 cm^3
• 极化性: 25.44207 Å^3
• 极化表面积: 43.84 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

• 熔点: 250 - 252°C
• 疏水性(logP): 1.701

产品相关信息

• 纯度: 95%