3-chloro-4-(trifluoromethyl)-5H,6H,7H-cyclopenta[c]pyridazine hydrochloride

• ChemBase编号: 253279
• 分子式: C8H7Cl2F3N2
• 平均质量: 259.0557896
• 单一同位素质量: 257.99383825
• SMILES: c1(C(F)(F)F)c(nnc2c1CCC2)Cl.Cl
• Canonical SMILES: Clc1nnc2c(c1C(F)(F)F)CCC2.Cl
• InChI: InChI=1S/C8H6ClF3N2.ClH/c9-7-6(8(10,11)12)4-2-1-3-5(4)13-14-7;/h1-3H2;1H
• InChIKey: IRPUWIWENUXROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-(trifluoromethyl)-5H,6H,7H-cyclopenta[c]pyridazine hydrochloride
• IUPAC传统名: 3-chloro-4-(trifluoromethyl)-5H,6H,7H-cyclopenta[c]pyridazine hydrochloride
• 别名: 3-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazine hydrochloride

登记号

• MDL号: MFCD09054657
• PubChem SID: 164309189
• PubChem CID: 17556793

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3594573
• LogD (pH = 7.4): 2.3594751
• Log P: 2.3594754
• 摩尔折射率: 48.0616 cm^3
• 极化性: 16.570545 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.955

产品相关信息

• 纯度: 95%
• 成盐信息: HCl