2-amino-5-(3,3-dimethylmorpholin-4-yl)-4-fluorobenzoic acid

• ChemBase编号: 277282
• 分子式: C13H17FN2O3
• 平均质量: 268.2840832
• 单一同位素质量: 268.12232063
• SMILES: c1(cc(N2C(COCC2)(C)C)c(cc1N)F)C(=O)O
• Canonical SMILES: Fc1cc(N)c(cc1N1CCOCC1(C)C)C(=O)O
• InChI: InChI=1S/C13H17FN2O3/c1-13(2)7-19-4-3-16(13)11-5-8(12(17)18)10(15)6-9(11)14/h5-6H,3-4,7,15H2,1-2H3,(H,17,18)
• InChIKey: HHOZKIPIULPDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-(3,3-dimethylmorpholin-4-yl)-4-fluorobenzoic acid
• IUPAC传统名: 2-amino-5-(3,3-dimethylmorpholin-4-yl)-4-fluorobenzoic acid
• 别名: 2-amino-5-(3,3-dimethylmorpholin-4-yl)-4-fluorobenzoic acid

登记号

• MDL号: MFCD15502447
• PubChem SID: 164333192
• PubChem CID: 54594592

理论计算性质

• 极化性: 25.711878 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 5.5873113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8551134
• LogD (pH = 7.4): 0.30508018
• Log P: 2.1813
• 摩尔折射率: 70.7911 cm^3

分子性质

理化性质

• 疏水性(logP): 2.028

产品相关信息

• 纯度: 95%