tert-butyl (3R)-3-(hydroxymethyl)morpholine-4-carboxylate

• ChemBase编号: 68471
• 分子式: C10H19NO4
• 平均质量: 217.26216
• 单一同位素质量: 217.13140809
• SMILES: N1([C@@H](COCC1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OC[C@@H]1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-4-5-14-7-8(11)6-12/h8,12H,4-7H2,1-3H3/t8-/m1/s1
• InChIKey: AIQSXVGBMCJQAG-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R)-3-(hydroxymethyl)morpholine-4-carboxylate
• IUPAC传统名: tert-butyl (3R)-3-(hydroxymethyl)morpholine-4-carboxylate
• 别名: (R)-4-Boc-(3-Hydroxymethyl)morpholine; (3R)-3-(Hydroxymethyl)-4-morpholinecarboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl (3R)-3-(Hydroxymethyl)morpholine-4-carboxylate; (R)-N-Boc-3-Hydroxymethylmorpholine; (R)-3-Hydroxymethylmorpholine-4-carboxylic Acid tert-Butyl Ester

登记号

• CAS号: 215917-99-0
• MDL号: MFCD06799477
• PubChem SID: 162034202
• PubChem CID: 1514267

理论计算性质

• Acid pKa: 15.016457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24147919
• LogD (pH = 7.4): 0.24147919
• Log P: 0.24147919
• 摩尔折射率: 54.7255 cm^3
• 极化性: 21.70826 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

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+%

详细说明

Toronto Research Chemicals - H946470

An intermediate of BMS-599626, a selective and orally efficacious inhibitor of human epidermal growth factor receptor 1 and 2 kinases.

参考文献

• Xia, W., et al.: Clin. Cancer Res., 5, 4164 (1999)
• Hunt, J., et al.: J. Med .Chem., 47, 4054 (1999)
• Baselga, J., et al.: J. Clin. Oncol., 23, 2445 (1999)
• Fink, B., et al.: Bioorg. Med. Chem. Lett., 15, 4774 (1999)