methyl 4-[4-(morpholin-4-ylmethyl)phenyl]benzoate

• ChemBase编号: 89587
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: O(C(=O)c1ccc(cc1)c1ccc(cc1)CN1CCOCC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C19H21NO3/c1-22-19(21)18-8-6-17(7-9-18)16-4-2-15(3-5-16)14-20-10-12-23-13-11-20/h2-9H,10-14H2,1H3
• InChIKey: STJYUDXIDUXZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(morpholin-4-ylmethyl)phenyl]benzoate
• IUPAC传统名: methyl 4-[4-(morpholin-4-ylmethyl)phenyl]benzoate
• 别名: 4'-(4-吗啉基甲基)联苯-4-羧酸甲酯; 4'-(4-Morpholinylmethyl)biphenyl-4-carboxylic acid methyl ester; Methyl 4'-(4-morpholinylmethyl)biphenyl-4-carboxylate; 4-(Methoxycarbonyl)-4'-[(morpholin-4-yl)methyl]biphenyl; 4-{[4'-(Methoxycarbonyl)biphenyl-4-yl]methyl}morpholine; Methyl 4'-[(morpholin-4-yl)methyl]-[1,1'-biphenyl]-4-carboxylate

登记号

• MDL号: MFCD16294540
• PubChem SID: 162104717
• PubChem CID: 71300069

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5839874
• LogD (pH = 7.4): 3.1089094
• Log P: 3.3468444
• 摩尔折射率: 90.8367 cm^3
• 极化性: 36.41353 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%