2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 74185
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1(CCCN2CCOCC2)c(cc(c1C)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(n(c1C)CCCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-15-17(19(22)23)14-18(16-6-3-2-4-7-16)21(15)9-5-8-20-10-12-24-13-11-20/h2-4,6-7,14H,5,8-13H2,1H3,(H,22,23)
• InChIKey: OZRPKALPSGYEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenylpyrrole-3-carboxylic acid
• 别名: 2-Methyl-1-(3-morpholinopropyl)-5-phenylpyrrole-3-carboxylic acid; 2-methyl-1-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-3-carboxylic acid

登记号

• CAS号: 306936-20-9
• MDL号: MFCD01567236
• PubChem SID: 162039104
• PubChem CID: 2736904

理论计算性质

• Acid pKa: 3.2366743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16263634
• LogD (pH = 7.4): -0.30465493
• Log P: -0.1652469
• 摩尔折射率: 95.0921 cm^3
• 极化性: 37.370728 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169-171°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 97%