(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetic acid

• ChemBase编号: 38567
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: C1C(CCCC1)[C@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C1CCCCC1)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1
• InChIKey: QSUXZIPXYDQFCX-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetic acid
• IUPAC传统名: (R)-[(tert-butoxycarbonyl)amino](cyclohexyl)acetic acid
• 别名: Boc-D-α-环己基甘氨酸; (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexaneacetic Acid; (2R)-2-[(tert-Butoxycarbonyl)amino]-2-(cyclohexyl)ethanoic Acid; (R)-2-(tert-Butoxycarbonylamino)-2-(cyclohexyl)acetic Acid; N-tert-Butoxycarbonyl-D-cyclohexylglycine; N-Boc-D-cyclohexylglycine; Boc-D-α-cyclohexylglycine; Boc-D-Chg-OH; Boc-D-Chg-OH

登记号

• CAS号: 70491-05-3
• MDL号: MFCD00133629
• Beilstein号: 7689661
• PubChem SID: 24849071; 161001874
• PubChem CID: 7014890

理论计算性质

• Acid pKa: 4.1653833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3193614
• LogD (pH = 7.4): -0.3858475
• Log P: 2.6708615
• 摩尔折射率: 66.3667 cm^3
• 极化性: 26.41152 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• 外观: Off-White Solid

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C13H23NO4

详细说明

Sigma Aldrich - 15089

包装
1 g in poly tube
5 g in poly bottle

Toronto Research Chemicals - B646210

Intermediate in the preparation of Ximelagatran.

参考文献

• Thorstensson, F., et al.: Bioorg. Med. Chem., 15, 827 (2007)
• Nilsson, M., et al.: J. Med. Chem., 52, 2708 (2007)