2-{4-[(2,4-dimethoxyphenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})methyl]phenoxy}acetic acid

• ChemBase编号: 152397
• 分子式: C32H29NO7
• 平均质量: 539.57516
• 单一同位素质量: 539.19440227
• SMILES: COc1ccc(c(c1)OC)C(c1ccc(cc1)OCC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)OC)C(c1ccc(cc1)OCC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C32H29NO7/c1-37-22-15-16-27(29(17-22)38-2)31(20-11-13-21(14-12-20)39-19-30(34)35)33-32(36)40-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-17,28,31H,18-19H2,1-2H3,(H,33,36)(H,34,35)
• InChIKey: UPMGJEMWPQOACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,4-dimethoxyphenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})methyl]phenoxy}acetic acid
• IUPAC传统名: 4-[(2,4-dimethoxyphenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})methyl]phenoxyacetic acid
• 别名: Rink amide 连接剂; 4-[(2,4-二甲氧基苯基)(Fmoc-氨基)甲基]苯氧乙酸; 4-[(2,4-二甲氧基苯基)(Fmoc-氨基)甲基]苯氧基乙酸; Rink amide linker; 4-[(2,4-Dimethoxyphenyl)(Fmoc-amino)methyl]phenoxyacetic acid

登记号

• CAS号: 145069-56-3
• MDL号: MFCD00153509
• Beilstein号: 5841553
• PubChem SID: 162246542; 24864194
• PubChem CID: 2761459

理论计算性质

• Acid pKa: 3.3837736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4091702
• LogD (pH = 7.4): 2.1052918
• Log P: 5.5122523
• 摩尔折射率: 148.3682 cm^3
• 极化性: 58.88605 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: ~180 °C (dec.); ca 180°C dec.

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 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: ≥99.0% (HPLC); 98+%
• Empirical Formula (Hill Notation): C32H29NO7

详细说明

Sigma Aldrich - 38784

包装
5 g in glass bottle