4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoic acid

• ChemBase编号: 256363
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1(CC(OC(C1)C)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CC1OC(C)CN(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-10-7-15(8-11(2)18-10)9-12-3-5-13(6-4-12)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
• InChIKey: PDXOUFOUVXIPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoic acid
• 别名: 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoic acid

登记号

• MDL号: MFCD09047225
• PubChem SID: 164312273
• PubChem CID: 16774820

理论计算性质

• Acid pKa: 3.61421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49843267
• LogD (pH = 7.4): -0.6423105
• Log P: -0.5003768
• 摩尔折射率: 69.769 cm^3
• 极化性: 27.029877 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.4

产品相关信息

• 纯度: 95%