(4-benzylmorpholin-2-yl)methanol

• ChemBase编号: 80600
• 分子式: C12H17NO2
• 平均质量: 207.26888
• 单一同位素质量: 207.12592879
• SMILES: N1(CC(CO)OCC1)Cc1ccccc1
• Canonical SMILES: OCC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO2/c14-10-12-9-13(6-7-15-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
• InChIKey: WQNIKIMRIXHNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-benzylmorpholin-2-yl)methanol
• IUPAC传统名: (4-benzylmorpholin-2-yl)methanol
• 别名: (4-Benzylmorpholin-2-yl)methanol; 4-Benzyl-2-(hydroxymethyl)morpholine; (4-benzyl-1,4-oxazinan-2-yl)methanol; (4-benzylmorpholin-2-yl)methanol; 4-(Phenylmethyl)-2-morpholinemethanol; 4-Benzyl-2-(hydroxymethyl)morpholine; 4-Benzyl-2-morpholinemethanol; 2-Hydroxymethyl-4-benzylmorpholine

登记号

• CAS号: 40987-24-4
• MDL号: MFCD02682009
• PubChem SID: 162067720
• PubChem CID: 2776358

理论计算性质

• Acid pKa: 14.636313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4964901
• LogD (pH = 7.4): 0.90386504
• Log P: 1.0658072
• 摩尔折射率: 59.6377 cm^3
• 极化性: 23.483107 Å^3
• 极化表面积: 32.7 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

• 溶解度: Dichloromethane; Ether; Ethyl Acetate
• 外观: Green Oil
• 沸点: 114-116°C/0.05mm
• 疏水性(logP): 1.201

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - H946450

Intermediate in the preparation of various antidepressants and protein kinase inhibitors.

参考文献

• Kojima, T., et al.: Chem. Pharm. Bull., 33, 3766 (1985)
• Jinbo, Y., et al.: J. Med. Chem., 37, 2791 (1985)