2-[3-(trifluoromethyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]acetic acid

• ChemBase编号: 19000
• 分子式: C11H13F3N2O2
• 平均质量: 262.2283296
• 单一同位素质量: 262.09291233
• SMILES: c1(nn(c2c1CCCCC2)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1nc(c2c1CCCCC2)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2/c12-11(13,14)10-7-4-2-1-3-5-8(7)16(15-10)6-9(17)18/h1-6H2,(H,17,18)
• InChIKey: DFMVUFNGENZIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(trifluoromethyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]acetic acid
• IUPAC传统名: [3-(trifluoromethyl)-4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]acetic acid
• 别名: [3-(Trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]acetic acid; 2-[3-(trifluoromethyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]acetic acid; (3-Trifluoromethyl-5,6,7,8-tetrahydro-4H-cycloheptapyrazol-1-yl)-acetic acid

登记号

• CAS号: 695191-63-0
• MDL号: MFCD03768178
• PubChem SID: 160982307
• PubChem CID: 648619

理论计算性质

• Acid pKa: 3.738026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0414059
• LogD (pH = 7.4): -0.48614657
• Log P: 2.8037045
• 摩尔折射率: 68.7624 cm^3
• 极化性: 21.0454 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.578

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%