(2Z)-2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin-1-ylidene}pentanedioic acid

• ChemBase编号: 41338
• 分子式: C11H9ClF3N3O4
• 平均质量: 339.6550696
• 单一同位素质量: 339.02336812
• SMILES: c1(cc(c(nc1)N/N=C(\C(=O)O)/CCC(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)CC/C(=N/Nc1ncc(cc1Cl)C(F)(F)F)/C(=O)O
• InChI: InChI=1S/C11H9ClF3N3O4/c12-6-3-5(11(13,14)15)4-16-9(6)18-17-7(10(21)22)1-2-8(19)20/h3-4H,1-2H2,(H,16,18)(H,19,20)(H,21,22)/b17-7-
• InChIKey: CWMOLBNXRMPNTF-IDUWFGFVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin-1-ylidene}pentanedioic acid; 2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin-1-ylidene}pentanedioic acid
• IUPAC传统名: (2Z)-2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin-1-ylidene}pentanedioic acid; 2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin-1-ylidene}pentanedioic acid
• 别名: 2-{2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazono}pentanedioic acid; 2-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-hydrazono}pentanedioic acid; 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylhydrazono]pentanedioic acid 97%

登记号

• CAS号: 338422-72-3
• MDL号: MFCD00173606; MFCD04038244
• PubChem SID: 162046101
• PubChem CID: 6858523

理论计算性质

• Acid pKa: 2.9489424
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.505803
• LogD (pH = 7.4): -3.831477
• Log P: 2.7318823
• 摩尔折射率: 69.5558 cm^3
• 极化性: 25.17807 Å^3
• 极化表面积: 111.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 222 - 224 °C; 222-224°C

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%