{4-[(4-fluorophenyl)methyl]morpholin-3-yl}methanamine

• ChemBase编号: 160289
• 分子式: C12H17FN2O
• 平均质量: 224.2745832
• 单一同位素质量: 224.13249139
• SMILES: C1OCC(N(C1)Cc1ccc(cc1)F)CN
• Canonical SMILES: NCC1COCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-9-12(15)7-14/h1-4,12H,5-9,14H2
• InChIKey: VVWOFFGNIYRUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-fluorophenyl)methyl]morpholin-3-yl}methanamine
• IUPAC传统名: {4-[(4-fluorophenyl)methyl]morpholin-3-yl}methanamine
• 别名: 4-[(4-Fluorophenyl)methyl]-3-morpholinemethanamine; 3-Aminomethyl-4-(4-fluorobenzyl)morpholine; (4-(4-Fluorobenzyl)morpholin-3-yl)methanamine

登记号

• CAS号: 174561-70-7
• PubChem SID: 162254424
• PubChem CID: 18933378

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8894686
• LogD (pH = 7.4): -0.7932433
• Log P: 1.1016273
• 摩尔折射率: 61.5116 cm^3
• 极化性: 24.044127 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - A616185

Mosapride (A616180) impurity.