2-amino-5-fluorobenzoic acid

• ChemBase编号: 6867
• 分子式: C7H6FNO2
• 平均质量: 155.1264432
• 单一同位素质量: 155.03825666
• SMILES: OC(=O)c1c(N)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: FPQMGQZTBWIHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-fluorobenzoic acid
• IUPAC传统名: 2-amino-5-fluorobenzoic acid
• 别名: 5-氟邻氨基苯甲酸; 2-氨基-5-氟苯甲酸; 5-Fluoro-2-aminobenzoic Acid; NSC 513308; 2-Amino-5-fluorobenzoic AcidSee: F587750; 2-Amino-5-fluorobenzoic Acid, 5-FAA; 5-Fluoroanthranilic Acid; 2-Amino-5-fluorobenzoic acid; 2-Amino-5-fluorobenzoic acid; 5-Fluoroanthranilic acid; 2-Amino-5-fluorobenzoic acid 97.5%

登记号

• CAS号: 446-08-2
• EC号: 207-159-7
• MDL号: MFCD00055566
• Beilstein号: 2803664
• PubChem SID: 24846134; 160970174; 24862873
• PubChem CID: 101412

理论计算性质

• Acid pKa: 4.4654484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42832586
• LogD (pH = 7.4): -1.3161668
• Log P: 1.5946047
• 摩尔折射率: 38.231 cm^3
• 极化性: 13.584542 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethanol; Methanol; Water
• 外观: Faint Yellow Crystalline Solid; Off-White to Pale Yellow Solid
• 熔点: 181-183 °C(lit.); 181-183°C; 181-183°C; 182 - 184°C; 182-184°C; 182-184°C; 183-188 °C
• 疏水性(logP): 1.478

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: IRRITANT; Irritant
• 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; 26-37-60
• TSCA收录: false; 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (T); 95%; 97%; 98+%
• 级别: purum
• 线性分子式: H2NC6H3(F)CO2H

详细说明

Sigma Aldrich - 367982

包装
1, 10 g in glass bottle
Application
用于合成具有潜力的抗癌药：苯乙烯基喹唑啉酮。1

Toronto Research Chemicals - F587750

Used for the counterselection of TRP1, a commonly used genetic marker in the yeast Saccharoyces Cerevisiae. An antimetabolite for the tryptophan pathway in yeast, and is toxic by virtue of its antimetabolite conversion to 5-Fluorotryptophan. It can be u

参考文献

• Anzini, M., et al.: J. Med. Chem., 51, 4730 (2008)
• Watanabe, T., et al.: Bioorg. Med. Chem., 17, 94 (2008)
• Toyn, J.H., et al.: Yeast, 16, 553, 560 (2000)