4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid

• ChemBase编号: 152858
• 分子式: C13H17NO7
• 平均质量: 299.27658
• 单一同位素质量: 299.10050189
• SMILES: CC(c1cc(c(cc1[N+](=O)[O-])OCCCC(=O)O)OC)O
• Canonical SMILES: COc1cc(C(O)C)c(cc1OCCCC(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H17NO7/c1-8(15)9-6-11(20-2)12(7-10(9)14(18)19)21-5-3-4-13(16)17/h6-8,15H,3-5H2,1-2H3,(H,16,17)
• InChIKey: DUIJUTBRRZCWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
• IUPAC传统名: 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
• 别名: 羟乙基光偶联剂; 4-[4-(1-羟乙基)-2-甲氧基-5-硝基苯氧基]丁酸; 4-[4-(1-Hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic Acid; Hydroxyethyl photolinker; 4-[4-(1-Hydroxyethyl)-2-methoxy-5-nitrophenoxy]butyric acid

登记号

• CAS号: 175281-76-2
• MDL号: MFCD01318869
• Beilstein号: 7717635
• PubChem SID: 24879281; 162247001
• PubChem CID: 3437287

理论计算性质

• Acid pKa: 3.0735114
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1443652
• LogD (pH = 7.4): -2.2144175
• Log P: 1.25077
• 摩尔折射率: 73.0828 cm^3
• 极化性: 27.748936 Å^3
• 极化表面积: 121.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 161-164°C (dec.); 163-166 °C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C13H17NO7

详细说明

Sigma Aldrich - 55262

Other Notes
光敏交联剂，可键合到氨基及羟甲基树脂。用于合成敏感酸1,2
包装
1 g in glass bottle

Toronto Research Chemicals - H825255

Used for preparation of photolabile linking groups for use in solid phase synthesis.

参考文献

• Jay, S., et al.: Nat. Biotechnol., 27, 543 (2009)
• Lin, C., et al.: Pharm. Res., 26, 631 (2009)
• Reed, J., et al.: Langmuir, 25, 36 (2009)