(4S)-4-[(4-hydrazinylphenyl)methyl]-1,3-oxazolidin-2-one

• ChemBase编号: 170068
• 分子式: C10H13N3O2
• 平均质量: 207.22912
• 单一同位素质量: 207.10077667
• SMILES: c1(ccc(cc1)NN)C[C@@H]1NC(=O)OC1
• Canonical SMILES: NNc1ccc(cc1)C[C@H]1COC(=O)N1
• InChI: InChI=1S/C10H13N3O2/c11-13-8-3-1-7(2-4-8)5-9-6-15-10(14)12-9/h1-4,9,13H,5-6,11H2,(H,12,14)/t9-/m0/s1
• InChIKey: RLXBEGPKQKEJBN-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-[(4-hydrazinylphenyl)methyl]-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-[(4-hydrazinylphenyl)methyl]-1,3-oxazolidin-2-one
• 别名: (4S)-4-[(4-hydrazinylphenyl)methyl]-2-Oxazolidinone; (S)-4-(4-Hydrazinylbenzyl)-2-oxazolidinone

登记号

• CAS号: 187975-62-8
• PubChem SID: 164225978
• PubChem CID: 9990596

理论计算性质

• Acid pKa: 13.04126
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8795041
• LogD (pH = 7.4): 1.1019746
• Log P: 1.105698
• 摩尔折射率: 57.7617 cm^3
• 极化性: 21.444384 Å^3
• 极化表面积: 76.38 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: Dimethylformamide
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - H716490

An intermediate of Zolmitriptan, as a novel inhibitor of the cytochrome P-450 enzyme aromatase.

参考文献

• Ahmed, S., et al.: Bioorg. Med. Chem. Lett., 5, 2789(1995)
• Ahmed, S., et al.: Drug. Des. Discov., 15, 239 (1995)
• Brodie, A., et al.: Steroids, 65, 171 (1995)