4-[(5-hydroxypentyl)oxy]benzene-1-carboximidamide

• ChemBase编号: 159780
• 分子式: C12H18N2O2
• 平均质量: 222.28352
• 单一同位素质量: 222.13682783
• SMILES: C(Oc1ccc(cc1)C(=N)N)CCCCO
• Canonical SMILES: OCCCCCOc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C12H18N2O2/c13-12(14)10-4-6-11(7-5-10)16-9-3-1-2-8-15/h4-7,15H,1-3,8-9H2,(H3,13,14)
• InChIKey: LXWVMVSVUBHKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-hydroxypentyl)oxy]benzene-1-carboximidamide
• IUPAC传统名: 4-[(5-hydroxypentyl)oxy]benzenecarboximidamide
• 别名: 4-[(5-Hydroxypentyl)oxy]benzenecarboximidamide; 5-(4'-Amidinophenoxy)-1-pentanol; 5-(4-Amidinophenoxy)-1-pentanol

登记号

• CAS号: 97844-81-0
• PubChem SID: 162253915
• PubChem CID: 456456

理论计算性质

• Acid pKa: 16.843893
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3475736
• LogD (pH = 7.4): -1.3434294
• Log P: 1.0678321
• 摩尔折射率: 74.597 cm^3
• 极化性: 24.521137 Å^3
• 极化表面积: 79.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A576765

5-(4'-Amidinophenoxy)-1-pentanol is a metabolite of Pentamidine (P272500).

参考文献

• Tuttle, R.H. et al.: J. Chrom. B. Biomed. Appl., 688, 319 (1997)
• Bronner, U. et al.: Pharmacol. Toxicol., 77, 114 (1997)
• Wood, D.H. et al.: Eur. J. Pharmacol., 353, 97 (1997)