3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride

• ChemBase编号: 241616
• 分子式: C9H10ClF3N2O2
• 平均质量: 270.6361096
• 单一同位素质量: 270.03828991
• SMILES: c1(c2c([nH]n1)CCC(C2)C(=O)O)C(F)(F)F.Cl
• Canonical SMILES: OC(=O)C1CCc2c(C1)c(n[nH]2)C(F)(F)F.Cl
• InChI: InChI=1S/C9H9F3N2O2.ClH/c10-9(11,12)7-5-3-4(8(15)16)1-2-6(5)13-14-7;/h4H,1-3H2,(H,13,14)(H,15,16);1H
• InChIKey: RHESQWGHUYWTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride
• IUPAC传统名: 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride
• 别名: 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride

登记号

• MDL号: MFCD22421908
• PubChem SID: 164297526
• PubChem CID: 71756823

理论计算性质

• Acid pKa: 3.6563306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13909924
• LogD (pH = 7.4): -1.3423741
• Log P: 1.980221
• 摩尔折射率: 49.1007 cm^3
• 极化性: 17.619173 Å^3
• 极化表面积: 65.98 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: 231 - 233°C
• 疏水性(logP): 1.261

产品相关信息

• 纯度: 95%