4-[3-(4-hydroxyphenyl)-6-imino-1,6-dihydropyridazin-1-yl]butanoic acid

• ChemBase编号: 166441
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: n1c(ccc(=N)n1CCCC(=O)O)c1ccc(cc1)O
• Canonical SMILES: OC(=O)CCCn1nc(ccc1=N)c1ccc(cc1)O
• InChI: InChI=1S/C14H15N3O3/c15-13-8-7-12(10-3-5-11(18)6-4-10)16-17(13)9-1-2-14(19)20/h3-8,15,18H,1-2,9H2,(H,19,20)
• InChIKey: CLBZOXNFDJCREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-hydroxyphenyl)-6-imino-1,6-dihydropyridazin-1-yl]butanoic acid
• IUPAC传统名: 4-[3-(4-hydroxyphenyl)-6-iminopyridazin-1-yl]butanoic acid
• 别名: 3-(4-Hydroxyphenyl)-6-imino-1(6H)-pyridazinebutanoic Acid; Desmethyl Gabazine

登记号

• CAS号: 835870-49-0
• PubChem SID: 162260574
• PubChem CID: 46781166

理论计算性质

• Acid pKa: 4.078167
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.22827262
• LogD (pH = 7.4): -1.6562074
• Log P: -0.10068038
• 摩尔折射率: 85.592 cm^3
• 极化性: 27.812502 Å^3
• 极化表面积: 96.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - D291640

A metabolite of Gabazine.