4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one

• ChemBase编号: 105124
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: CCCCOc1c(OC)ccc(CC2CNC(=O)N2)c1
• Canonical SMILES: CCCCOc1cc(ccc1OC)CC1CNC(=O)N1
• InChI: InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
• InChIKey: PDMUULPVBYQBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one
• IUPAC传统名: 4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one
• 别名: Ro 20-1724; 4-(3-Butoxy-4-methoxybenzyl)imidazolidin-2-one; Ro 201724; 4-(3-BUTOXY-4-METHOXYBENZYL)-2-IMIDAZOLIDINONE

登记号

• CAS号: 29925-17-5
• MDL号: MFCD00077397
• PubChem SID: 24278195; 162093644
• PubChem CID: 5087

理论计算性质

• Acid pKa: 13.346526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9934512
• LogD (pH = 7.4): 1.9934508
• Log P: 1.9934512
• 摩尔折射率: 76.8048 cm^3
• 极化性: 29.877747 Å^3
• 极化表面积: 59.59 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

• 溶解度: ethanol: soluble7 mg/mL; H2O: insoluble
• 外观: solid
• 熔点: 126-127°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... LITAF(9516), PDE4B(5142), PRKAR1A(5573), PRKAR1AP(5574), PRKAR1B(5575), PRKAR2A(5576), PRKAR2B(5577)rat ... Pde4a(25638)

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C15H22N2O3

详细说明

MP Biomedicals - 02158881

Purity: 99%
Strong inhibitor of cAMP specific phosphodiesterase. Use in cell culture has been demonstrated with a blood brain barrier model.

Sigma Aldrich - B8279

Biochem/physiol Actions
Inhibitor of cAMP phosphodiesterase. IC50 33 μM in vascular smooth muscle of the aorta.

参考文献

• Sheppard, H., et al., Adv. Cyclic Nucleotide Res. , 1 : 103 (1972).
• Reeves, M.L., et al., Biochem. J. , 241 : 535 (1987).
• Katano, Y. and Endoh, M., Biochem. Biophys. Res. Commun. , 167 : 123 (1990).
• Rubin, L.L., et al., J. Cell Biol. , 115 : 1725 (1991).