4-(morpholin-4-ylmethyl)aniline

• ChemBase编号: 13384
• 分子式: C11H16N2O
• 平均质量: 192.25754
• 单一同位素质量: 192.12626314
• SMILES: N1(Cc2ccc(N)cc2)CCOCC1
• Canonical SMILES: Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C11H16N2O/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13/h1-4H,5-9,12H2
• InChIKey: WNYFVEFUHMDIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-ylmethyl)aniline; 4-[(morpholin-4-yl)methyl]aniline
• IUPAC传统名: 4-(morpholin-4-ylmethyl)aniline
• 别名: 4-(morpholinomethyl)aniline; 4-(4-Morpholinylmethyl)benzenamine; 4-(4-Aminobenzyl)morpholine; 4-(4-Morpholinylmethyl)aniline; 4-(Morpholin-4-ylmethyl)phenylamine; 4-Morpholinomethylphenylamine; 4-Morpholinomethylaniline; 4-Morpholin-4-ylmethyl-phenylamine; 4-(morpholin-4-ylmethyl)aniline

登记号

• CAS号: 51013-67-3
• MDL号: MFCD03659020
• PubChem SID: 160976691
• PubChem CID: 776851

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8303602
• LogD (pH = 7.4): 0.6579287
• Log P: 0.86721617
• 摩尔折射率: 58.3756 cm^3
• 极化性: 22.166222 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.662

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - M723770

An aniline derivative used in the preparation of tyrosine kinase inhibitors.

参考文献

• Lin, R. et al.: Bioorg. Med. Chem. Lett., 19, 2333 (2009)
• Brasca, M. et al.: J. Med. Chem., 52. 5152 (2009)