1-(9H-fluoren-9-ylmethyl) 2-pentafluorophenyl (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase编号: 152512
• 分子式: C26H18F5NO4
• 平均质量: 503.417436
• 单一同位素质量: 503.11559916
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N1CCC[C@H]1C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OCC1c2ccccc2c2c1cccc2)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C26H18F5NO4/c27-19-20(28)22(30)24(23(31)21(19)29)36-25(33)18-10-5-11-32(18)26(34)35-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2/t18-/m0/s1
• InChIKey: CQBLOHXKGUNWRV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9H-fluoren-9-ylmethyl) 2-pentafluorophenyl (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-(9H-fluoren-9-ylmethyl) 2-pentafluorophenyl (2S)-pyrrolidine-1,2-dicarboxylate
• 别名: N-(9-芴甲氧羰基)-L-脯氨酸五氟苯酯; 芴甲氧羰基-L-脯氨酸五氟苯酯; N-(9-Fluorenylmethoxycarbonyl)-L-proline pentafluorophenyl ester; Fmoc-L-proline pentafluorophenyl ester; Fmoc-Pro-OPfp; Fmoc-L-Pro-OPfp

登记号

• CAS号: 86060-90-4
• MDL号: MFCD00065672
• Beilstein号: 4731096
• PubChem SID: 24871044; 162246657
• PubChem CID: 2733412

理论计算性质

• Acid pKa: 17.40456
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.835345
• LogD (pH = 7.4): 5.835345
• Log P: 5.835345
• 摩尔折射率: 117.8949 cm^3
• 极化性: 45.335835 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 127-129 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96.0%; 95+%
• Empirical Formula (Hill Notation): C26H18F5NO4

详细说明

Sigma Aldrich - 47475

包装
1 g in poly bottle